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

C15H18N4O3 — CID 119173243

IUPAC4-[methyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid
SMILESCc1cc(C(=O)N(C)CCCC(=O)O)ccc1-n1cncn1
InChIInChI=1S/C15H18N4O3/c1-11-8-12(5-6-13(11)19-10-16-9-17-19)15(22)18(2)7-3-4-14(20)21/h5-6,8-10H,3-4,7H2,1-2H3,(H,20,21)
InChIKeyCICTVZJRACUQQI-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.51
Rot. Bonds6

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

4-[methyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid (PubChem CID 119173243) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-[methyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid
PubChem CID119173243
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name4-[methyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid
SMILESCc1cc(C(=O)N(C)CCCC(=O)O)ccc1-n1cncn1
InChIInChI=1S/C15H18N4O3/c1-11-8-12(5-6-13(11)19-10-16-9-17-19)15(22)18(2)7-3-4-14(20)21/h5-6,8-10H,3-4,7H2,1-2H3,(H,20,21)
InChIKeyCICTVZJRACUQQI-UHFFFAOYSA-N
XLogP1.51
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid (CID 119173243) is 4-[methyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid is Cc1cc(C(=O)N(C)CCCC(=O)O)ccc1-n1cncn1.
What is the InChIKey of 4-[methyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid?
The InChIKey is CICTVZJRACUQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-11-8-12(5-6-13(11)19-10-16-9-17-19)15(22)18(2)7-3-4-14(20)21/h5-6,8-10H,3-4,7H2,1-2H3,(H,20,21).
What are the key properties of 4-[methyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid?
4-[methyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid has a molecular weight of 302.33 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 119173243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).