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

C10H8ClN3O3 — CID 121399114

IUPAC2-chloro-4-(3-methoxy-1,2,4-triazol-1-yl)benzoic acid
SMILESCOc1ncn(-c2ccc(C(=O)O)c(Cl)c2)n1
InChIInChI=1S/C10H8ClN3O3/c1-17-10-12-5-14(13-10)6-2-3-7(9(15)16)8(11)4-6/h2-5H,1H3,(H,15,16)
InChIKeyYNCNCDDZBITCTP-UHFFFAOYSA-N
MW253.65 g/mol
LogP1.63
Rot. Bonds3

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

2-chloro-4-(3-methoxy-1,2,4-triazol-1-yl)benzoic acid (PubChem CID 121399114) has the molecular formula C10H8ClN3O3 and a molecular weight of 253.65 g/mol. Its IUPAC name is 2-chloro-4-(3-methoxy-1,2,4-triazol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(3-methoxy-1,2,4-triazol-1-yl)benzoic acid
PubChem CID121399114
Molecular FormulaC10H8ClN3O3
Molecular Weight253.65 g/mol
Exact Mass253.03
IUPAC Name2-chloro-4-(3-methoxy-1,2,4-triazol-1-yl)benzoic acid
SMILESCOc1ncn(-c2ccc(C(=O)O)c(Cl)c2)n1
InChIInChI=1S/C10H8ClN3O3/c1-17-10-12-5-14(13-10)6-2-3-7(9(15)16)8(11)4-6/h2-5H,1H3,(H,15,16)
InChIKeyYNCNCDDZBITCTP-UHFFFAOYSA-N
XLogP1.63
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.65
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-methoxy-1,2,4-triazol-1-yl)benzoic acid?
The IUPAC name of 2-chloro-4-(3-methoxy-1,2,4-triazol-1-yl)benzoic acid (CID 121399114) is 2-chloro-4-(3-methoxy-1,2,4-triazol-1-yl)benzoic acid.
What is the SMILES notation for 2-chloro-4-(3-methoxy-1,2,4-triazol-1-yl)benzoic acid?
The canonical SMILES for 2-chloro-4-(3-methoxy-1,2,4-triazol-1-yl)benzoic acid is COc1ncn(-c2ccc(C(=O)O)c(Cl)c2)n1.
What is the InChIKey of 2-chloro-4-(3-methoxy-1,2,4-triazol-1-yl)benzoic acid?
The InChIKey is YNCNCDDZBITCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O3/c1-17-10-12-5-14(13-10)6-2-3-7(9(15)16)8(11)4-6/h2-5H,1H3,(H,15,16).
What are the key properties of 2-chloro-4-(3-methoxy-1,2,4-triazol-1-yl)benzoic acid?
2-chloro-4-(3-methoxy-1,2,4-triazol-1-yl)benzoic acid has a molecular weight of 253.65 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-methoxy-1,2,4-triazol-1-yl)benzoic acid is sourced from PubChem (CID 121399114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).