1-(3,5-DICHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID
Thuốc Gốc
Small Molecule
CTHH: C10H7Cl2N3O2
PTK: 272.087
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
272.087
Monoisotopic mass
270.991531897
InChI
InChI=1S/C10H7Cl2N3O2/c1-5-13-9(10(16)17)14-15(5)8-3-6(11)2-7(12)4-8/h2-4H,1H3,(H,16,17)
InChI Key
InChIKey=CZTNDZALWLHXBA-UHFFFAOYSA-N
IUPAC Name
1-(3,5-dichlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid
Traditional IUPAC Name
1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
SMILES
CC1=NC(=NN1C1=CC(Cl)=CC(Cl)=C1)C(O)=O
Độ hòa tan
1.97e-01 g/l
logP
2.93
logS
-3.1
pKa (strongest acidic)
2.78
pKa (Strongest Basic)
-0.18
PSA
68.01 Å2
Refractivity
64.56 m3·mol-1
Polarizability
24.95 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
4
H Bond Donor Count
1
Physiological Charge
-1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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