N-[(4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide

C12H14N4O — CID 3457277

IUPACN-[(4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide
SMILESCc1ccc(CNC(=O)Cn2cncn2)cc1
InChIInChI=1S/C12H14N4O/c1-10-2-4-11(5-3-10)6-14-12(17)7-16-9-13-8-15-16/h2-5,8-9H,6-7H2,1H3,(H,14,17)
InChIKeyQBPFZOGUUCEUMB-UHFFFAOYSA-N
MW230.27 g/mol
LogP0.90
Rot. Bonds4

About N-[(4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide

N-[(4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 3457277) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID3457277
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC NameN-[(4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide
SMILESCc1ccc(CNC(=O)Cn2cncn2)cc1
InChIInChI=1S/C12H14N4O/c1-10-2-4-11(5-3-10)6-14-12(17)7-16-9-13-8-15-16/h2-5,8-9H,6-7H2,1H3,(H,14,17)
InChIKeyQBPFZOGUUCEUMB-UHFFFAOYSA-N
XLogP0.90
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-(tetrazol-1-yl)acetamide
CID 2166167
N-[1-(4-Ethylphenyl)ethyl]-1H-1,2,4-triazole-3-carboxamide
CID 590730
N-[[3-(Trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-1-acetamide
CID 3299775
N-(3-Phenylpropyl)-1H-1,2,4-triazole-1-acetamide
CID 3731870
2-(3-nitro-1,2,4-triazol-1-yl)-N-(2-phenylethyl)acetamide
CID 690247
N-benzyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 749081
N-Benzyl-1H-1,2,4-triazole-3-carboxamide
CID 1072357
N-(4-chlorobenzyl)-2-(1H-1,2,4-triazol-1-yl)acetamide
CID 2526628
N-(2-bromobenzyl)-2-(1H-1,2,4-triazol-1-yl)acetamide
CID 3263785
N-(1-naphthylmethyl)-2-(1H-1,2,4-triazol-1-yl)acetamide
CID 3631677
N-[(1S)-1-phenylethyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 11957302
N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-(tetrazol-1-yl)acetamide
CID 24794018

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide (CID 3457277) is N-[(4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide is Cc1ccc(CNC(=O)Cn2cncn2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is QBPFZOGUUCEUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-10-2-4-11(5-3-10)6-14-12(17)7-16-9-13-8-15-16/h2-5,8-9H,6-7H2,1H3,(H,14,17).
What are the key properties of N-[(4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide?
N-[(4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 230.27 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 3457277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).