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

C10H8ClN3O2 — CID 82513342

IUPAC2-chloro-5-(3-methyl-1,2,4-triazol-4-yl)benzoic acid
SMILESCc1nncn1-c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C10H8ClN3O2/c1-6-13-12-5-14(6)7-2-3-9(11)8(4-7)10(15)16/h2-5H,1H3,(H,15,16)
InChIKeyCXOPRRAQHKGETM-UHFFFAOYSA-N
MW237.65 g/mol
LogP1.93
Rot. Bonds2

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

2-chloro-5-(3-methyl-1,2,4-triazol-4-yl)benzoic acid (PubChem CID 82513342) has the molecular formula C10H8ClN3O2 and a molecular weight of 237.65 g/mol. Its IUPAC name is 2-chloro-5-(3-methyl-1,2,4-triazol-4-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(3-methyl-1,2,4-triazol-4-yl)benzoic acid
PubChem CID82513342
Molecular FormulaC10H8ClN3O2
Molecular Weight237.65 g/mol
Exact Mass237.03
IUPAC Name2-chloro-5-(3-methyl-1,2,4-triazol-4-yl)benzoic acid
SMILESCc1nncn1-c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C10H8ClN3O2/c1-6-13-12-5-14(6)7-2-3-9(11)8(4-7)10(15)16/h2-5H,1H3,(H,15,16)
InChIKeyCXOPRRAQHKGETM-UHFFFAOYSA-N
XLogP1.93
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.65
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3-methyl-1,2,4-triazol-4-yl)benzoic acid?
The IUPAC name of 2-chloro-5-(3-methyl-1,2,4-triazol-4-yl)benzoic acid (CID 82513342) is 2-chloro-5-(3-methyl-1,2,4-triazol-4-yl)benzoic acid.
What is the SMILES notation for 2-chloro-5-(3-methyl-1,2,4-triazol-4-yl)benzoic acid?
The canonical SMILES for 2-chloro-5-(3-methyl-1,2,4-triazol-4-yl)benzoic acid is Cc1nncn1-c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-(3-methyl-1,2,4-triazol-4-yl)benzoic acid?
The InChIKey is CXOPRRAQHKGETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O2/c1-6-13-12-5-14(6)7-2-3-9(11)8(4-7)10(15)16/h2-5H,1H3,(H,15,16).
What are the key properties of 2-chloro-5-(3-methyl-1,2,4-triazol-4-yl)benzoic acid?
2-chloro-5-(3-methyl-1,2,4-triazol-4-yl)benzoic acid has a molecular weight of 237.65 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3-methyl-1,2,4-triazol-4-yl)benzoic acid is sourced from PubChem (CID 82513342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).