4,5-dichloro-3-methyl-2-(1,2,4-triazol-1-yl)benzoic acid

C10H7Cl2N3O2 — CID 57007872

IUPAC4,5-dichloro-3-methyl-2-(1,2,4-triazol-1-yl)benzoic acid
SMILESCc1c(Cl)c(Cl)cc(C(=O)O)c1-n1cncn1
InChIInChI=1S/C10H7Cl2N3O2/c1-5-8(12)7(11)2-6(10(16)17)9(5)15-4-13-3-14-15/h2-4H,1H3,(H,16,17)
InChIKeyTZRRAQKVEKVMQU-UHFFFAOYSA-N
MW272.09 g/mol
LogP2.58
Rot. Bonds2

About 4,5-dichloro-3-methyl-2-(1,2,4-triazol-1-yl)benzoic acid

4,5-dichloro-3-methyl-2-(1,2,4-triazol-1-yl)benzoic acid (PubChem CID 57007872) has the molecular formula C10H7Cl2N3O2 and a molecular weight of 272.09 g/mol. Its IUPAC name is 4,5-dichloro-3-methyl-2-(1,2,4-triazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4,5-dichloro-3-methyl-2-(1,2,4-triazol-1-yl)benzoic acid
PubChem CID57007872
Molecular FormulaC10H7Cl2N3O2
Molecular Weight272.09 g/mol
Exact Mass270.99
IUPAC Name4,5-dichloro-3-methyl-2-(1,2,4-triazol-1-yl)benzoic acid
SMILESCc1c(Cl)c(Cl)cc(C(=O)O)c1-n1cncn1
InChIInChI=1S/C10H7Cl2N3O2/c1-5-8(12)7(11)2-6(10(16)17)9(5)15-4-13-3-14-15/h2-4H,1H3,(H,16,17)
InChIKeyTZRRAQKVEKVMQU-UHFFFAOYSA-N
XLogP2.58
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.09
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-5-chloro-4-(1,2,4-triazol-1-yl)benzoic acid
CID 84700834
4,5-dichloro-2-fluoro-3-methylbenzoic acid
CID 155293772
2-methoxy-5-(1,2,4-triazol-1-yl)benzoic acid
CID 82512716
2-(1,2,4-triazol-1-yl)benzoic acid;hydrochloride
CID 50853299
1-(2,4,6-trichloro-3,5-dinitrosophenyl)-1,2,4-triazole
CID 174952354
3,5-dimethyl-2-(1,2,4-triazol-1-yl)phenol
CID 11805507
ethane;3-(1,2,4-triazol-1-yl)benzoic acid
CID 168912092
5-chloro-2,4-dihydroxy-3-methylbenzoic acid
CID 22169093
2-[2-[3-chloro-4-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]benzoic acid
CID 53367715
5-nitro-2-(1,2,4-triazol-1-yl)benzoic acid
CID 16789625
N-(3-chloro-4-methylphenyl)-6-(1,2,4-triazol-1-yl)pyridazine-3-carboxamide
CID 71805115
4-chloro-5,6-dimethylbenzene-1,3-dicarboxylic acid
CID 174519549

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-3-methyl-2-(1,2,4-triazol-1-yl)benzoic acid?
The IUPAC name of 4,5-dichloro-3-methyl-2-(1,2,4-triazol-1-yl)benzoic acid (CID 57007872) is 4,5-dichloro-3-methyl-2-(1,2,4-triazol-1-yl)benzoic acid.
What is the SMILES notation for 4,5-dichloro-3-methyl-2-(1,2,4-triazol-1-yl)benzoic acid?
The canonical SMILES for 4,5-dichloro-3-methyl-2-(1,2,4-triazol-1-yl)benzoic acid is Cc1c(Cl)c(Cl)cc(C(=O)O)c1-n1cncn1.
What is the InChIKey of 4,5-dichloro-3-methyl-2-(1,2,4-triazol-1-yl)benzoic acid?
The InChIKey is TZRRAQKVEKVMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2N3O2/c1-5-8(12)7(11)2-6(10(16)17)9(5)15-4-13-3-14-15/h2-4H,1H3,(H,16,17).
What are the key properties of 4,5-dichloro-3-methyl-2-(1,2,4-triazol-1-yl)benzoic acid?
4,5-dichloro-3-methyl-2-(1,2,4-triazol-1-yl)benzoic acid has a molecular weight of 272.09 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-3-methyl-2-(1,2,4-triazol-1-yl)benzoic acid is sourced from PubChem (CID 57007872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).