2-[N-[2-(1,2,4-triazol-1-yl)propanoyl]anilino]acetic acid

C13H14N4O3 — CID 60831998

IUPAC2-[N-[2-(1,2,4-triazol-1-yl)propanoyl]anilino]acetic acid
SMILESCC(C(=O)N(CC(=O)O)c1ccccc1)n1cncn1
InChIInChI=1S/C13H14N4O3/c1-10(17-9-14-8-15-17)13(20)16(7-12(18)19)11-5-3-2-4-6-11/h2-6,8-10H,7H2,1H3,(H,18,19)
InChIKeyQQQFWSIXFOQDNQ-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.96
Rot. Bonds5

About 2-[N-[2-(1,2,4-triazol-1-yl)propanoyl]anilino]acetic acid

2-[N-[2-(1,2,4-triazol-1-yl)propanoyl]anilino]acetic acid (PubChem CID 60831998) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-[N-[2-(1,2,4-triazol-1-yl)propanoyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[N-[2-(1,2,4-triazol-1-yl)propanoyl]anilino]acetic acid
PubChem CID60831998
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name2-[N-[2-(1,2,4-triazol-1-yl)propanoyl]anilino]acetic acid
SMILESCC(C(=O)N(CC(=O)O)c1ccccc1)n1cncn1
InChIInChI=1S/C13H14N4O3/c1-10(17-9-14-8-15-17)13(20)16(7-12(18)19)11-5-3-2-4-6-11/h2-6,8-10H,7H2,1H3,(H,18,19)
InChIKeyQQQFWSIXFOQDNQ-UHFFFAOYSA-N
XLogP0.96
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-benzyl-N-(3-ethynylphenyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 96532939
2-[N-(2-methylpropanoyl)anilino]acetic acid
CID 28764984
(2S)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 96532793
2-(N-[(2R)-2-aminopropanoyl]anilino)acetic acid
CID 78973201
2-[N-[2-(methylamino)propanoyl]anilino]acetic acid
CID 62638791
2-(1,2,4-triazol-1-yl)propanoic acid
CID 16785201
2-phenyl-N,N-di(propan-2-yl)-2-(1,2,4-triazol-1-yl)acetamide
CID 20564384
2-(N-[2-methyl-3-(methylamino)propanoyl]anilino)acetic acid
CID 79202529
N-ethyl-N-prop-2-ynyl-2-(1,2,4-triazol-1-yl)propanamide
CID 78957977
2-[N-[2-(aminomethyl)butanoyl]anilino]acetic acid
CID 65229507
(2R)-N-[(3-methoxyphenyl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)propanamide
CID 94042520
N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 86284965

Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-(1,2,4-triazol-1-yl)propanoyl]anilino]acetic acid?
The IUPAC name of 2-[N-[2-(1,2,4-triazol-1-yl)propanoyl]anilino]acetic acid (CID 60831998) is 2-[N-[2-(1,2,4-triazol-1-yl)propanoyl]anilino]acetic acid.
What is the SMILES notation for 2-[N-[2-(1,2,4-triazol-1-yl)propanoyl]anilino]acetic acid?
The canonical SMILES for 2-[N-[2-(1,2,4-triazol-1-yl)propanoyl]anilino]acetic acid is CC(C(=O)N(CC(=O)O)c1ccccc1)n1cncn1.
What is the InChIKey of 2-[N-[2-(1,2,4-triazol-1-yl)propanoyl]anilino]acetic acid?
The InChIKey is QQQFWSIXFOQDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-10(17-9-14-8-15-17)13(20)16(7-12(18)19)11-5-3-2-4-6-11/h2-6,8-10H,7H2,1H3,(H,18,19).
What are the key properties of 2-[N-[2-(1,2,4-triazol-1-yl)propanoyl]anilino]acetic acid?
2-[N-[2-(1,2,4-triazol-1-yl)propanoyl]anilino]acetic acid has a molecular weight of 274.28 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-(1,2,4-triazol-1-yl)propanoyl]anilino]acetic acid is sourced from PubChem (CID 60831998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).