3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-1-methylpyrrolidin-2-one

C16H21N5O — CID 71975552

IUPAC3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-1-methylpyrrolidin-2-one
SMILESCc1nc(C)n(Cc2cccc(NC3CCN(C)C3=O)c2)n1
InChIInChI=1S/C16H21N5O/c1-11-17-12(2)21(19-11)10-13-5-4-6-14(9-13)18-15-7-8-20(3)16(15)22/h4-6,9,15,18H,7-8,10H2,1-3H3
InChIKeyZVDFJJFHVDUYFG-UHFFFAOYSA-N
MW299.38 g/mol
LogP1.59
Rot. Bonds4

About 3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-1-methylpyrrolidin-2-one

3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-1-methylpyrrolidin-2-one (PubChem CID 71975552) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-1-methylpyrrolidin-2-one
PubChem CID71975552
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-1-methylpyrrolidin-2-one
SMILESCc1nc(C)n(Cc2cccc(NC3CCN(C)C3=O)c2)n1
InChIInChI=1S/C16H21N5O/c1-11-17-12(2)21(19-11)10-13-5-4-6-14(9-13)18-15-7-8-20(3)16(15)22/h4-6,9,15,18H,7-8,10H2,1-3H3
InChIKeyZVDFJJFHVDUYFG-UHFFFAOYSA-N
XLogP1.59
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-1-methylpyrrolidin-2-one with MolForge

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Related Compounds

US11059809, Example 1
CID 137367554
N-{[2-(3,5-Dimethyl-4h-1,2,4-Triazol-4-Yl)phenyl]methyl}acetamide
CID 131633051
N-{4-[3-oxo-3-(1-pyrrolidinyl)propyl]phenyl}-1H-1,2,4-triazole-5-carboxamide
CID 654181
N-pentan-2-yl-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 4835789
(S)-1-((3R,4R)-1-(4-(3-methyl-1H-1,2,4-triazol-1-yl)benzyl)-3-aminopyrrolidine-4-carbonyl)pyrrolidine-2-carbonitrile
CID 44443350
1-[3-(benzylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide
CID 45281067
3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-(3,5-dimethylphenyl)propanamide
CID 121346161
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-pyrrolidin-1-ylphenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 58081301
N-[1-[4-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]phenyl]piperidin-4-yl]-4-(5-methylcyclopenta-1,3-diene-1-carbonyl)piperazine-1-carboxamide
CID 86766402
US11071721, Example 90
CID 134563941
1-[3-(3,4-dimethylanilino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide
CID 45281072
N-(3,4-dimethylphenyl)-1-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]-1,2,4-triazole-3-carboxamide
CID 45281077

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-1-methylpyrrolidin-2-one (CID 71975552) is 3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-1-methylpyrrolidin-2-one is Cc1nc(C)n(Cc2cccc(NC3CCN(C)C3=O)c2)n1.
What is the InChIKey of 3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-1-methylpyrrolidin-2-one?
The InChIKey is ZVDFJJFHVDUYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-11-17-12(2)21(19-11)10-13-5-4-6-14(9-13)18-15-7-8-20(3)16(15)22/h4-6,9,15,18H,7-8,10H2,1-3H3.
What are the key properties of 3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-1-methylpyrrolidin-2-one?
3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-1-methylpyrrolidin-2-one has a molecular weight of 299.38 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 71975552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).