2-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]acetic acid

C13H14N4O3 — CID 65345877

IUPAC2-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]acetic acid
SMILESCC(C(=O)Nc1cccc(CC(=O)O)c1)n1cncn1
InChIInChI=1S/C13H14N4O3/c1-9(17-8-14-7-15-17)13(20)16-11-4-2-3-10(5-11)6-12(18)19/h2-5,7-9H,6H2,1H3,(H,16,20)(H,18,19)
InChIKeyOJDYNYDUHKOOFU-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.10
Rot. Bonds5

About 2-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]acetic acid

2-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]acetic acid (PubChem CID 65345877) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]acetic acid
PubChem CID65345877
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name2-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]acetic acid
SMILESCC(C(=O)Nc1cccc(CC(=O)O)c1)n1cncn1
InChIInChI=1S/C13H14N4O3/c1-9(17-8-14-7-15-17)13(20)16-11-4-2-3-10(5-11)6-12(18)19/h2-5,7-9H,6H2,1H3,(H,16,20)(H,18,19)
InChIKeyOJDYNYDUHKOOFU-UHFFFAOYSA-N
XLogP1.10
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid
CID 115339337
N-[3-(ethylaminomethyl)phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 43601183
N-(3-iodophenyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 60729037
N-[4-[[2-(3-methoxyphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 42957341
N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 71936006
2-[3-[[(2R)-2-aminopropanoyl]amino]phenyl]acetic acid
CID 65350383
2-[3-[2-(methylamino)propanoylamino]phenyl]acetic acid
CID 65350474
1-benzyl-2,5-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide
CID 55679814
3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]ethyl]benzoic acid
CID 63793859
N-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 166427685
2-[3-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]acetic acid
CID 79202787
(2R)-N-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 32592112

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]acetic acid (CID 65345877) is 2-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]acetic acid is CC(C(=O)Nc1cccc(CC(=O)O)c1)n1cncn1.
What is the InChIKey of 2-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]acetic acid?
The InChIKey is OJDYNYDUHKOOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-9(17-8-14-7-15-17)13(20)16-11-4-2-3-10(5-11)6-12(18)19/h2-5,7-9H,6H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 2-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]acetic acid?
2-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]acetic acid has a molecular weight of 274.28 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]acetic acid is sourced from PubChem (CID 65345877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).