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

C13H15N3O2 — CID 62926543

IUPAC4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)benzoic acid
SMILESCCCn1c(C)nnc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H15N3O2/c1-3-8-16-9(2)14-15-12(16)10-4-6-11(7-5-10)13(17)18/h4-7H,3,8H2,1-2H3,(H,17,18)
InChIKeyGHDRPTCOCFCQNT-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.36
Rot. Bonds4

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

4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)benzoic acid (PubChem CID 62926543) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)benzoic acid
PubChem CID62926543
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)benzoic acid
SMILESCCCn1c(C)nnc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H15N3O2/c1-3-8-16-9(2)14-15-12(16)10-4-6-11(7-5-10)13(17)18/h4-7H,3,8H2,1-2H3,(H,17,18)
InChIKeyGHDRPTCOCFCQNT-UHFFFAOYSA-N
XLogP2.36
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)benzoic acid?
The IUPAC name of 4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)benzoic acid (CID 62926543) is 4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)benzoic acid.
What is the SMILES notation for 4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)benzoic acid?
The canonical SMILES for 4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)benzoic acid is CCCn1c(C)nnc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)benzoic acid?
The InChIKey is GHDRPTCOCFCQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-3-8-16-9(2)14-15-12(16)10-4-6-11(7-5-10)13(17)18/h4-7H,3,8H2,1-2H3,(H,17,18).
What are the key properties of 4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)benzoic acid?
4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)benzoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)benzoic acid is sourced from PubChem (CID 62926543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).