2-[4-[3-(2-methylphenyl)propanoylamino]triazol-2-yl]acetic acid

C14H16N4O3 — CID 112534468

IUPAC2-[4-[3-(2-methylphenyl)propanoylamino]triazol-2-yl]acetic acid
SMILESCc1ccccc1CCC(=O)Nc1cnn(CC(=O)O)n1
InChIInChI=1S/C14H16N4O3/c1-10-4-2-3-5-11(10)6-7-13(19)16-12-8-15-18(17-12)9-14(20)21/h2-5,8H,6-7,9H2,1H3,(H,20,21)(H,16,17,19)
InChIKeyHTSBFGWEYYGDQT-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.24
Rot. Bonds6

About 2-[4-[3-(2-methylphenyl)propanoylamino]triazol-2-yl]acetic acid

2-[4-[3-(2-methylphenyl)propanoylamino]triazol-2-yl]acetic acid (PubChem CID 112534468) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-[4-[3-(2-methylphenyl)propanoylamino]triazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(2-methylphenyl)propanoylamino]triazol-2-yl]acetic acid
PubChem CID112534468
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name2-[4-[3-(2-methylphenyl)propanoylamino]triazol-2-yl]acetic acid
SMILESCc1ccccc1CCC(=O)Nc1cnn(CC(=O)O)n1
InChIInChI=1S/C14H16N4O3/c1-10-4-2-3-5-11(10)6-7-13(19)16-12-8-15-18(17-12)9-14(20)21/h2-5,8H,6-7,9H2,1H3,(H,20,21)(H,16,17,19)
InChIKeyHTSBFGWEYYGDQT-UHFFFAOYSA-N
XLogP1.24
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 ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methylphenyl)-N-(2-methyltriazol-4-yl)propanamide
CID 112535330
2-[3-[3-(2-methylphenyl)propanoylamino]pyrazol-1-yl]acetic acid
CID 119230672
2-[4-(methanesulfonamido)triazol-2-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 112529256
N-(6-amino-3-pyridinyl)-3-(2-methylphenyl)propanamide
CID 62901141
N-(6-fluoro-2-pyridinyl)-3-(2-methylphenyl)propanamide
CID 113456887
N-(6-chloropyridazin-3-yl)-3-(2-methylphenyl)propanamide
CID 115624553
N-benzyl-2-[4-(dimethylcarbamoylamino)triazol-2-yl]acetamide
CID 112520099
N-(5-amino-2-pyridinyl)-4-(2-methylphenyl)butanamide
CID 115273765
2-[4-[3-(2-hydroxyphenyl)propanoylamino]pyrazol-1-yl]acetic acid
CID 61017720
3-[3-(2-methylphenyl)propanoylamino]thiophene-2-carboxylic acid
CID 62367247
4-[3-(2-methylphenyl)propanoylamino]pyridine-2-carboxylic acid
CID 63651301
N'-(3-aminopropanoyl)-3-(2-methylphenyl)propanehydrazide
CID 94268169

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-methylphenyl)propanoylamino]triazol-2-yl]acetic acid?
The IUPAC name of 2-[4-[3-(2-methylphenyl)propanoylamino]triazol-2-yl]acetic acid (CID 112534468) is 2-[4-[3-(2-methylphenyl)propanoylamino]triazol-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(2-methylphenyl)propanoylamino]triazol-2-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(2-methylphenyl)propanoylamino]triazol-2-yl]acetic acid is Cc1ccccc1CCC(=O)Nc1cnn(CC(=O)O)n1.
What is the InChIKey of 2-[4-[3-(2-methylphenyl)propanoylamino]triazol-2-yl]acetic acid?
The InChIKey is HTSBFGWEYYGDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-10-4-2-3-5-11(10)6-7-13(19)16-12-8-15-18(17-12)9-14(20)21/h2-5,8H,6-7,9H2,1H3,(H,20,21)(H,16,17,19).
What are the key properties of 2-[4-[3-(2-methylphenyl)propanoylamino]triazol-2-yl]acetic acid?
2-[4-[3-(2-methylphenyl)propanoylamino]triazol-2-yl]acetic acid has a molecular weight of 288.31 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-methylphenyl)propanoylamino]triazol-2-yl]acetic acid is sourced from PubChem (CID 112534468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).