2-[4-[(3-ethylphenyl)carbamoyl]triazol-1-yl]acetic acid

C13H14N4O3 — CID 66288947

IUPAC2-[4-[(3-ethylphenyl)carbamoyl]triazol-1-yl]acetic acid
SMILESCCc1cccc(NC(=O)c2cn(CC(=O)O)nn2)c1
InChIInChI=1S/C13H14N4O3/c1-2-9-4-3-5-10(6-9)14-13(20)11-7-17(16-15-11)8-12(18)19/h3-7H,2,8H2,1H3,(H,14,20)(H,18,19)
InChIKeyJJRXMIOJJBKMSY-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.18
Rot. Bonds5

About 2-[4-[(3-ethylphenyl)carbamoyl]triazol-1-yl]acetic acid

2-[4-[(3-ethylphenyl)carbamoyl]triazol-1-yl]acetic acid (PubChem CID 66288947) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-[4-[(3-ethylphenyl)carbamoyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-ethylphenyl)carbamoyl]triazol-1-yl]acetic acid
PubChem CID66288947
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name2-[4-[(3-ethylphenyl)carbamoyl]triazol-1-yl]acetic acid
SMILESCCc1cccc(NC(=O)c2cn(CC(=O)O)nn2)c1
InChIInChI=1S/C13H14N4O3/c1-2-9-4-3-5-10(6-9)14-13(20)11-7-17(16-15-11)8-12(18)19/h3-7H,2,8H2,1H3,(H,14,20)(H,18,19)
InChIKeyJJRXMIOJJBKMSY-UHFFFAOYSA-N
XLogP1.18
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 ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[3-(methoxymethyl)phenyl]carbamoyl]triazol-1-yl]acetic acid
CID 66290006
2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288769
2-[4-[(4-propan-2-ylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288941
1-[2-(3-ethylanilino)ethyl]triazole-4-carboxylic acid
CID 103236120
N-(3-ethylphenyl)-2-[4-(1-hydroxyethyl)triazol-1-yl]acetamide
CID 80742856
1-[2-[3-(methylaminomethyl)anilino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289946
2-[4-[(4-cyanophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66291029
2-[4-[(3-fluorophenyl)methylcarbamoyl]triazol-1-yl]acetic acid
CID 66288334
2-[4-[(2-chlorophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66290398
1-benzyl-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]triazole-4-carboxamide
CID 32577417
2-[4-(pyridazin-3-ylcarbamoyl)triazol-1-yl]acetic acid
CID 116787428
4-ethyl-N-(3-ethylphenyl)thiadiazole-5-carboxamide
CID 9192445

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-ethylphenyl)carbamoyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(3-ethylphenyl)carbamoyl]triazol-1-yl]acetic acid (CID 66288947) is 2-[4-[(3-ethylphenyl)carbamoyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3-ethylphenyl)carbamoyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(3-ethylphenyl)carbamoyl]triazol-1-yl]acetic acid is CCc1cccc(NC(=O)c2cn(CC(=O)O)nn2)c1.
What is the InChIKey of 2-[4-[(3-ethylphenyl)carbamoyl]triazol-1-yl]acetic acid?
The InChIKey is JJRXMIOJJBKMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-2-9-4-3-5-10(6-9)14-13(20)11-7-17(16-15-11)8-12(18)19/h3-7H,2,8H2,1H3,(H,14,20)(H,18,19).
What are the key properties of 2-[4-[(3-ethylphenyl)carbamoyl]triazol-1-yl]acetic acid?
2-[4-[(3-ethylphenyl)carbamoyl]triazol-1-yl]acetic acid has a molecular weight of 274.28 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-ethylphenyl)carbamoyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 66288947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).