2-[4-[ethyl-(4-methylphenyl)carbamoyl]triazol-1-yl]acetic acid

C14H16N4O3 — CID 66288357

IUPAC2-[4-[ethyl-(4-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
SMILESCCN(C(=O)c1cn(CC(=O)O)nn1)c1ccc(C)cc1
InChIInChI=1S/C14H16N4O3/c1-3-18(11-6-4-10(2)5-7-11)14(21)12-8-17(16-15-12)9-13(19)20/h4-8H,3,9H2,1-2H3,(H,19,20)
InChIKeyBXOGYULNXGLNFV-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.34
Rot. Bonds5

About 2-[4-[ethyl-(4-methylphenyl)carbamoyl]triazol-1-yl]acetic acid

2-[4-[ethyl-(4-methylphenyl)carbamoyl]triazol-1-yl]acetic acid (PubChem CID 66288357) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-[4-[ethyl-(4-methylphenyl)carbamoyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[ethyl-(4-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
PubChem CID66288357
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name2-[4-[ethyl-(4-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
SMILESCCN(C(=O)c1cn(CC(=O)O)nn1)c1ccc(C)cc1
InChIInChI=1S/C14H16N4O3/c1-3-18(11-6-4-10(2)5-7-11)14(21)12-8-17(16-15-12)9-13(19)20/h4-8H,3,9H2,1-2H3,(H,19,20)
InChIKeyBXOGYULNXGLNFV-UHFFFAOYSA-N
XLogP1.34
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[methyl-(3-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288359
2-[4-[(2,4-dimethylphenyl)-(2-methylpropyl)carbamoyl]triazol-1-yl]acetic acid
CID 166299807
2-[3-[ethyl(phenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19623365
2-[4-[methyl(pentyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288728
2-[4-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]triazol-1-yl]acetic acid
CID 66288132
2-(4-ethyltriazol-1-yl)acetic acid
CID 67477110
2-[4-[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]triazol-1-yl]acetic acid
CID 79488944
6-bromo-N-ethyl-N-(4-methylphenyl)pyridine-2-carboxamide
CID 103889658
2-[4-(aminomethyl)triazol-1-yl]-N-ethyl-N-phenylacetamide
CID 62055304
2-[4-[methyl(pyridin-2-yl)carbamoyl]triazol-1-yl]acetic acid
CID 66291027
2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]triazol-1-yl]acetic acid
CID 114238096
2-[4-[methyl(thiophen-3-ylmethyl)carbamoyl]triazol-1-yl]acetic acid
CID 66289790

Frequently Asked Questions

What is the IUPAC name of 2-[4-[ethyl-(4-methylphenyl)carbamoyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[ethyl-(4-methylphenyl)carbamoyl]triazol-1-yl]acetic acid (CID 66288357) is 2-[4-[ethyl-(4-methylphenyl)carbamoyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[ethyl-(4-methylphenyl)carbamoyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[ethyl-(4-methylphenyl)carbamoyl]triazol-1-yl]acetic acid is CCN(C(=O)c1cn(CC(=O)O)nn1)c1ccc(C)cc1.
What is the InChIKey of 2-[4-[ethyl-(4-methylphenyl)carbamoyl]triazol-1-yl]acetic acid?
The InChIKey is BXOGYULNXGLNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-3-18(11-6-4-10(2)5-7-11)14(21)12-8-17(16-15-12)9-13(19)20/h4-8H,3,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-[ethyl-(4-methylphenyl)carbamoyl]triazol-1-yl]acetic acid?
2-[4-[ethyl-(4-methylphenyl)carbamoyl]triazol-1-yl]acetic acid has a molecular weight of 288.31 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[ethyl-(4-methylphenyl)carbamoyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 66288357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).