2-methyl-3-[(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid

C11H18N4O3 — CID 113415863

IUPAC2-methyl-3-[(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid
SMILESCCCc1nc(C(=O)NC(C)C(C)C(=O)O)n[nH]1
InChIInChI=1S/C11H18N4O3/c1-4-5-8-13-9(15-14-8)10(16)12-7(3)6(2)11(17)18/h6-7H,4-5H2,1-3H3,(H,12,16)(H,17,18)(H,13,14,15)
InChIKeyAVMWINCYIIOUQK-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.60
Rot. Bonds6

About 2-methyl-3-[(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid

2-methyl-3-[(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid (PubChem CID 113415863) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-methyl-3-[(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid
PubChem CID113415863
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name2-methyl-3-[(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid
SMILESCCCc1nc(C(=O)NC(C)C(C)C(=O)O)n[nH]1
InChIInChI=1S/C11H18N4O3/c1-4-5-8-13-9(15-14-8)10(16)12-7(3)6(2)11(17)18/h6-7H,4-5H2,1-3H3,(H,12,16)(H,17,18)(H,13,14,15)
InChIKeyAVMWINCYIIOUQK-UHFFFAOYSA-N
XLogP0.60
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-propyl-1H-1,2,4-triazole-3-carboxamide
CID 114152193
2-[(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-thiophen-2-ylacetic acid
CID 115283992
5-propyl-N-[1-(1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole-3-carboxamide
CID 106213840
2-(1-methylpyrazol-4-yl)-2-[(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]acetic acid
CID 115288116
N-(4-hydroxypentyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide
CID 106137463
N-(2-amino-1-cyclohexylethyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide
CID 115309300
N-(2-methylprop-2-enyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide
CID 114618480
N-(2-methoxyethoxy)-5-propyl-1H-1,2,4-triazole-3-carboxamide
CID 82721493
N-(4-ethyl-1H-pyrazol-5-yl)-5-propyl-1H-1,2,4-triazole-3-carboxamide
CID 104621207
N-(2-hydroxy-4,4-dimethylpentyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide
CID 107155419
5-ethyl-N-octan-4-yl-1H-1,2,4-triazole-3-carboxamide
CID 114138257
ethyl 5-propyl-1H-1,2,4-triazole-3-carboxylate
CID 63356019

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid?
The IUPAC name of 2-methyl-3-[(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid (CID 113415863) is 2-methyl-3-[(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-methyl-3-[(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-methyl-3-[(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid is CCCc1nc(C(=O)NC(C)C(C)C(=O)O)n[nH]1.
What is the InChIKey of 2-methyl-3-[(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid?
The InChIKey is AVMWINCYIIOUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-4-5-8-13-9(15-14-8)10(16)12-7(3)6(2)11(17)18/h6-7H,4-5H2,1-3H3,(H,12,16)(H,17,18)(H,13,14,15).
What are the key properties of 2-methyl-3-[(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid?
2-methyl-3-[(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 113415863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).