2-[(1-methylbenzotriazole-5-carbonyl)amino]butanoic acid

C12H14N4O3 — CID 119223248

IUPAC2-[(1-methylbenzotriazole-5-carbonyl)amino]butanoic acid
SMILESCCC(NC(=O)c1ccc2c(c1)nnn2C)C(=O)O
InChIInChI=1S/C12H14N4O3/c1-3-8(12(18)19)13-11(17)7-4-5-10-9(6-7)14-15-16(10)2/h4-6,8H,3H2,1-2H3,(H,13,17)(H,18,19)
InChIKeyCXPCDDWPYXPCSH-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.56
Rot. Bonds4

About 2-[(1-methylbenzotriazole-5-carbonyl)amino]butanoic acid

2-[(1-methylbenzotriazole-5-carbonyl)amino]butanoic acid (PubChem CID 119223248) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-[(1-methylbenzotriazole-5-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(1-methylbenzotriazole-5-carbonyl)amino]butanoic acid
PubChem CID119223248
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name2-[(1-methylbenzotriazole-5-carbonyl)amino]butanoic acid
SMILESCCC(NC(=O)c1ccc2c(c1)nnn2C)C(=O)O
InChIInChI=1S/C12H14N4O3/c1-3-8(12(18)19)13-11(17)7-4-5-10-9(6-7)14-15-16(10)2/h4-6,8H,3H2,1-2H3,(H,13,17)(H,18,19)
InChIKeyCXPCDDWPYXPCSH-UHFFFAOYSA-N
XLogP0.56
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(1-ethylbenzotriazole-5-carbonyl)amino]pentanoic acid
CID 107563435
3-(3,4-dimethoxyphenyl)-3-[(1-methylbenzotriazole-5-carbonyl)amino]propanoic acid
CID 119135696
N-butyl-1-methylbenzotriazole-5-carboxamide
CID 71933405
N-(2-amino-1-cyclopropylethyl)-1-methylbenzotriazole-5-carboxamide;hydrochloride
CID 119612905
N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]-1-methylbenzotriazole-5-carboxamide
CID 75437762
1-methyl-N-(1-thiophen-2-ylbutyl)benzotriazole-5-carboxamide
CID 56753214
N-(4-acetamidophenyl)-1-methylbenzotriazole-5-carboxamide
CID 53051571
(2R)-2-[(3,4-dihydroxybenzoyl)amino]butanoic acid
CID 107728136
2-methyl-1-(1-methylbenzotriazol-5-yl)propan-1-one
CID 112713248
N-(3-aminopropyl)-1-methylbenzotriazole-5-carboxamide
CID 119404950
N-(2-amino-2-methylpropyl)-1-methylbenzotriazole-5-carboxamide;hydrochloride
CID 119625904
1-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]benzotriazole-5-carboxamide
CID 56750222

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylbenzotriazole-5-carbonyl)amino]butanoic acid?
The IUPAC name of 2-[(1-methylbenzotriazole-5-carbonyl)amino]butanoic acid (CID 119223248) is 2-[(1-methylbenzotriazole-5-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-[(1-methylbenzotriazole-5-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-[(1-methylbenzotriazole-5-carbonyl)amino]butanoic acid is CCC(NC(=O)c1ccc2c(c1)nnn2C)C(=O)O.
What is the InChIKey of 2-[(1-methylbenzotriazole-5-carbonyl)amino]butanoic acid?
The InChIKey is CXPCDDWPYXPCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-3-8(12(18)19)13-11(17)7-4-5-10-9(6-7)14-15-16(10)2/h4-6,8H,3H2,1-2H3,(H,13,17)(H,18,19).
What are the key properties of 2-[(1-methylbenzotriazole-5-carbonyl)amino]butanoic acid?
2-[(1-methylbenzotriazole-5-carbonyl)amino]butanoic acid has a molecular weight of 262.27 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylbenzotriazole-5-carbonyl)amino]butanoic acid is sourced from PubChem (CID 119223248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).