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

C14H16N4O3 — CID 79756022

IUPAC2-[4-[2-(2-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid
SMILESCc1ccccc1CCNC(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C14H16N4O3/c1-10-4-2-3-5-11(10)6-7-15-14(21)12-8-18(17-16-12)9-13(19)20/h2-5,8H,6-7,9H2,1H3,(H,15,21)(H,19,20)
InChIKeyLBSCHJWQPFCVHT-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.64
Rot. Bonds6

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

2-[4-[2-(2-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid (PubChem CID 79756022) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-[4-[2-(2-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(2-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid
PubChem CID79756022
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name2-[4-[2-(2-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid
SMILESCc1ccccc1CCNC(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C14H16N4O3/c1-10-4-2-3-5-11(10)6-7-15-14(21)12-8-18(17-16-12)9-13(19)20/h2-5,8H,6-7,9H2,1H3,(H,15,21)(H,19,20)
InChIKeyLBSCHJWQPFCVHT-UHFFFAOYSA-N
XLogP0.64
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 167961993
2-[4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 80689290
2-[4-(2-ethoxyethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288954
1-[(2-methylphenyl)methyl]-N-(2-piperidin-1-ylethyl)triazole-4-carboxamide
CID 26395239
1-methyl-N-[2-(2-methylsulfanylphenyl)ethyl]triazole-4-carboxamide
CID 110482116
2-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66289358
2-[4-(3-propoxypropylcarbamoyl)triazol-1-yl]acetic acid
CID 82944582
2-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 106240403
2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]triazol-1-yl]acetic acid
CID 66290029
2-[4-[(5-fluoro-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66287910
1-(2,2-diethoxyethyl)-N-(2-phenylethyl)triazole-4-carboxamide
CID 47089082
2-[4-[(2-chlorophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66290398

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-(2-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid (CID 79756022) is 2-[4-[2-(2-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(2-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(2-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid is Cc1ccccc1CCNC(=O)c1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[2-(2-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid?
The InChIKey is LBSCHJWQPFCVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-10-4-2-3-5-11(10)6-7-15-14(21)12-8-18(17-16-12)9-13(19)20/h2-5,8H,6-7,9H2,1H3,(H,15,21)(H,19,20).
What are the key properties of 2-[4-[2-(2-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid?
2-[4-[2-(2-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid has a molecular weight of 288.31 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 79756022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).