4-[4-(3-methyl-1,2,4-triazol-4-yl)phenyl]butanoic acid

C13H15N3O2 — CID 82513595

IUPAC4-[4-(3-methyl-1,2,4-triazol-4-yl)phenyl]butanoic acid
SMILESCc1nncn1-c1ccc(CCCC(=O)O)cc1
InChIInChI=1S/C13H15N3O2/c1-10-15-14-9-16(10)12-7-5-11(6-8-12)3-2-4-13(17)18/h5-9H,2-4H2,1H3,(H,17,18)
InChIKeyBELRYKHVTYZGEZ-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.98
Rot. Bonds5

About 4-[4-(3-methyl-1,2,4-triazol-4-yl)phenyl]butanoic acid

4-[4-(3-methyl-1,2,4-triazol-4-yl)phenyl]butanoic acid (PubChem CID 82513595) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-[4-(3-methyl-1,2,4-triazol-4-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-(3-methyl-1,2,4-triazol-4-yl)phenyl]butanoic acid
PubChem CID82513595
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name4-[4-(3-methyl-1,2,4-triazol-4-yl)phenyl]butanoic acid
SMILESCc1nncn1-c1ccc(CCCC(=O)O)cc1
InChIInChI=1S/C13H15N3O2/c1-10-15-14-9-16(10)12-7-5-11(6-8-12)3-2-4-13(17)18/h5-9H,2-4H2,1H3,(H,17,18)
InChIKeyBELRYKHVTYZGEZ-UHFFFAOYSA-N
XLogP1.98
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(2,4,5-trimethylimidazol-1-yl)phenyl]butanoic acid
CID 82514538
3-[4-fluoro-3-(3-methyl-1,2,4-triazol-4-yl)phenyl]propanoic acid
CID 82513778
5-(4-phenyl-1,2,4-triazol-3-yl)pentanoic acid
CID 62711798
4-(4,5-dimethyl-1,2,4-triazol-3-yl)butanoic acid
CID 50988979
4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]butanoic acid
CID 86174212
10-(4-methylphenyl)decanoic acid
CID 54262490
4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid
CID 50940550
4-(4-iodophenyl)butanoic acid
CID 4645427
4-[4-[(dimethylamino)methyl]phenyl]butanoic acid
CID 117316229
[4-(3-carboxypropyl)phenyl]-methylazanide
CID 58832285
4-(4-isocyanophenyl)butanoic acid
CID 58502572
4-[4-[(2-methylphenyl)methyl]phenyl]butanoic acid
CID 138459303

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methyl-1,2,4-triazol-4-yl)phenyl]butanoic acid?
The IUPAC name of 4-[4-(3-methyl-1,2,4-triazol-4-yl)phenyl]butanoic acid (CID 82513595) is 4-[4-(3-methyl-1,2,4-triazol-4-yl)phenyl]butanoic acid.
What is the SMILES notation for 4-[4-(3-methyl-1,2,4-triazol-4-yl)phenyl]butanoic acid?
The canonical SMILES for 4-[4-(3-methyl-1,2,4-triazol-4-yl)phenyl]butanoic acid is Cc1nncn1-c1ccc(CCCC(=O)O)cc1.
What is the InChIKey of 4-[4-(3-methyl-1,2,4-triazol-4-yl)phenyl]butanoic acid?
The InChIKey is BELRYKHVTYZGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-10-15-14-9-16(10)12-7-5-11(6-8-12)3-2-4-13(17)18/h5-9H,2-4H2,1H3,(H,17,18).
What are the key properties of 4-[4-(3-methyl-1,2,4-triazol-4-yl)phenyl]butanoic acid?
4-[4-(3-methyl-1,2,4-triazol-4-yl)phenyl]butanoic acid has a molecular weight of 245.28 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methyl-1,2,4-triazol-4-yl)phenyl]butanoic acid is sourced from PubChem (CID 82513595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).