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

C14H18N4O — CID 64548489

IUPAC2-(4-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
SMILESCc1ccc(CC(=O)NCCCc2ncn[nH]2)cc1
InChIInChI=1S/C14H18N4O/c1-11-4-6-12(7-5-11)9-14(19)15-8-2-3-13-16-10-17-18-13/h4-7,10H,2-3,8-9H2,1H3,(H,15,19)(H,16,17,18)
InChIKeyBYCLIALNTIMRRF-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.40
Rot. Bonds6

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

2-(4-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide (PubChem CID 64548489) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-(4-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(4-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
PubChem CID64548489
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name2-(4-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
SMILESCc1ccc(CC(=O)NCCCc2ncn[nH]2)cc1
InChIInChI=1S/C14H18N4O/c1-11-4-6-12(7-5-11)9-14(19)15-8-2-3-13-16-10-17-18-13/h4-7,10H,2-3,8-9H2,1H3,(H,15,19)(H,16,17,18)
InChIKeyBYCLIALNTIMRRF-UHFFFAOYSA-N
XLogP1.40
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 64545677
4-hydroxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pentanamide
CID 79192690
2-chloro-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 106491058
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64547519
4-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide
CID 79001382
3-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
CID 64530629
2-(2,6-dimethylphenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64547070
2-[(3-methylphenyl)methylsulfanyl]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64548279
N-[3-(4-fluorophenyl)propyl]-2-(4-methylphenyl)acetamide
CID 92684324
N-[3-(4-chlorophenyl)propyl]-2-(4-methylphenyl)acetamide
CID 38019898
2-(4-fluorophenyl)-N-[3-(4-methylphenyl)propyl]acetamide
CID 100706292
5-chloro-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 115532376

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
The IUPAC name of 2-(4-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide (CID 64548489) is 2-(4-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide.
What is the SMILES notation for 2-(4-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
The canonical SMILES for 2-(4-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide is Cc1ccc(CC(=O)NCCCc2ncn[nH]2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
The InChIKey is BYCLIALNTIMRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-11-4-6-12(7-5-11)9-14(19)15-8-2-3-13-16-10-17-18-13/h4-7,10H,2-3,8-9H2,1H3,(H,15,19)(H,16,17,18).
What are the key properties of 2-(4-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
2-(4-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide has a molecular weight of 258.32 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide is sourced from PubChem (CID 64548489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).