3-(2-methylphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide

C14H18N4O — CID 103725941

IUPAC3-(2-methylphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
SMILESCc1ccccc1CCC(=O)NC(C)c1ncn[nH]1
InChIInChI=1S/C14H18N4O/c1-10-5-3-4-6-12(10)7-8-13(19)17-11(2)14-15-9-16-18-14/h3-6,9,11H,7-8H2,1-2H3,(H,17,19)(H,15,16,18)
InChIKeyYBSMXJSPHDEURH-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.92
Rot. Bonds5

About 3-(2-methylphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide

3-(2-methylphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide (PubChem CID 103725941) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-(2-methylphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(2-methylphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
PubChem CID103725941
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name3-(2-methylphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
SMILESCc1ccccc1CCC(=O)NC(C)c1ncn[nH]1
InChIInChI=1S/C14H18N4O/c1-10-5-3-4-6-12(10)7-8-13(19)17-11(2)14-15-9-16-18-14/h3-6,9,11H,7-8H2,1-2H3,(H,17,19)(H,15,16,18)
InChIKeyYBSMXJSPHDEURH-UHFFFAOYSA-N
XLogP1.92
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-aminophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 107329630
3-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 113246893
3-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 103815068
2-(2,6-dimethylphenoxy)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103716567
3-(1H-benzimidazol-2-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 103725840
3-(3-aminophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 106281036
3-(4-methoxyphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 103716323
3-(2-methylphenyl)-N-(2-methylpropyl)propanamide
CID 63283832
3-oxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 106282693
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]nonanamide
CID 103722955
(2R)-3-methyl-2-[3-(2-methylphenyl)propanoylamino]butanoic acid
CID 79011047
6-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]hexanamide
CID 105056271

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide?
The IUPAC name of 3-(2-methylphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide (CID 103725941) is 3-(2-methylphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide.
What is the SMILES notation for 3-(2-methylphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide?
The canonical SMILES for 3-(2-methylphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide is Cc1ccccc1CCC(=O)NC(C)c1ncn[nH]1.
What is the InChIKey of 3-(2-methylphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide?
The InChIKey is YBSMXJSPHDEURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-10-5-3-4-6-12(10)7-8-13(19)17-11(2)14-15-9-16-18-14/h3-6,9,11H,7-8H2,1-2H3,(H,17,19)(H,15,16,18).
What are the key properties of 3-(2-methylphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide?
3-(2-methylphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide has a molecular weight of 258.32 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide is sourced from PubChem (CID 103725941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).