3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-N-phenylpiperidine-1-carboxamide

C16H21N5O — CID 110203886

IUPAC3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-N-phenylpiperidine-1-carboxamide
SMILESCn1cnnc1CC1CCCN(C(=O)Nc2ccccc2)C1
InChIInChI=1S/C16H21N5O/c1-20-12-17-19-15(20)10-13-6-5-9-21(11-13)16(22)18-14-7-3-2-4-8-14/h2-4,7-8,12-13H,5-6,9-11H2,1H3,(H,18,22)
InChIKeyQSRJCWCDEMAAEZ-UHFFFAOYSA-N
MW299.38 g/mol
LogP2.30
Rot. Bonds3

About 3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-N-phenylpiperidine-1-carboxamide

3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-N-phenylpiperidine-1-carboxamide (PubChem CID 110203886) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-N-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound Name3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-N-phenylpiperidine-1-carboxamide
PubChem CID110203886
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-N-phenylpiperidine-1-carboxamide
SMILESCn1cnnc1CC1CCCN(C(=O)Nc2ccccc2)C1
InChIInChI=1S/C16H21N5O/c1-20-12-17-19-15(20)10-13-6-5-9-21(11-13)16(22)18-14-7-3-2-4-8-14/h2-4,7-8,12-13H,5-6,9-11H2,1H3,(H,18,22)
InChIKeyQSRJCWCDEMAAEZ-UHFFFAOYSA-N
XLogP2.30
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(1S,5R)-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(m-tolyl)-1-phenyl-urea
CID 44455072
1-[3-[(1S,5R)-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(o-tolyl)-1-phenyl-urea
CID 44455103
1-[3-[(1S,5R)-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,3-diphenyl-urea
CID 44455144
1-[3-[(1S,5R)-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenyl-3-propyl-urea
CID 44455177
3-cyclopentyl-1-[3-[(1S,5R)-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenyl-urea
CID 44455180
3-cyclohexyl-1-[3-[(1S,5R)-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenyl-urea
CID 44455223
1-[3-(5-Cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]-3-(2-methylcyclohexyl)urea
CID 138674558
1-[3-[(1S,5R)-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenyl-3-(p-tolyl)urea
CID 44455069
3-benzyl-1-[3-[(1S,5R)-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenyl-urea
CID 44455106
3-isopropyl-1-[3-[(1S,5R)-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenyl-urea
CID 44455143
1-[3-[5-Cyclopropyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]propyl]-3-(2-methylcyclohexyl)urea
CID 156015067
1-[3-[5-Cyclopropyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]propyl]-3-(4-fluorocyclohexyl)urea
CID 156017541

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-N-phenylpiperidine-1-carboxamide?
The IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-N-phenylpiperidine-1-carboxamide (CID 110203886) is 3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-N-phenylpiperidine-1-carboxamide.
What is the SMILES notation for 3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-N-phenylpiperidine-1-carboxamide?
The canonical SMILES for 3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-N-phenylpiperidine-1-carboxamide is Cn1cnnc1CC1CCCN(C(=O)Nc2ccccc2)C1.
What is the InChIKey of 3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-N-phenylpiperidine-1-carboxamide?
The InChIKey is QSRJCWCDEMAAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-20-12-17-19-15(20)10-13-6-5-9-21(11-13)16(22)18-14-7-3-2-4-8-14/h2-4,7-8,12-13H,5-6,9-11H2,1H3,(H,18,22).
What are the key properties of 3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-N-phenylpiperidine-1-carboxamide?
3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-N-phenylpiperidine-1-carboxamide has a molecular weight of 299.38 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-N-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 110203886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).