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

C14H16N4O3 — CID 119237737

IUPAC2-methyl-3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid
SMILESCc1cc(-n2cncn2)ccc1C(=O)NCC(C)C(=O)O
InChIInChI=1S/C14H16N4O3/c1-9-5-11(18-8-15-7-17-18)3-4-12(9)13(19)16-6-10(2)14(20)21/h3-5,7-8,10H,6H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyBATMEYRMAHKKDH-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.03
Rot. Bonds5

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

2-methyl-3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid (PubChem CID 119237737) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-methyl-3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid
PubChem CID119237737
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name2-methyl-3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid
SMILESCc1cc(-n2cncn2)ccc1C(=O)NCC(C)C(=O)O
InChIInChI=1S/C14H16N4O3/c1-9-5-11(18-8-15-7-17-18)3-4-12(9)13(19)16-6-10(2)14(20)21/h3-5,7-8,10H,6H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyBATMEYRMAHKKDH-UHFFFAOYSA-N
XLogP1.03
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]benzoic acid
CID 146087508
N-(1-amino-2,3-dimethylbutan-2-yl)-2-methyl-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride
CID 119609078
N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 146088184
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 96510109
2-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 82513030
N-[(2-ethoxyphenyl)methyl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 71873306
2-methyl-N-(3-piperazin-1-ylpropyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 119394617
2,4-dimethyl-N'-[4-(1,2,4-triazol-1-yl)benzoyl]benzohydrazide
CID 24513990
(2R)-2-[(4-methylphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid
CID 97324634
N-[(2-tert-butyloxolan-3-yl)methyl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 71998579
2-hydroxy-2-[4-(1,2,4-triazol-1-yl)phenyl]acetic acid
CID 117311806
4-methyl-2-[[[3-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]pentanoic acid
CID 119252775

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid (CID 119237737) is 2-methyl-3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid is Cc1cc(-n2cncn2)ccc1C(=O)NCC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid?
The InChIKey is BATMEYRMAHKKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-9-5-11(18-8-15-7-17-18)3-4-12(9)13(19)16-6-10(2)14(20)21/h3-5,7-8,10H,6H2,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 2-methyl-3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid?
2-methyl-3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid has a molecular weight of 288.31 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 119237737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).