4-[(3-methylphenyl)methyl]-3-[(2S)-1-methylpiperidin-2-yl]-1H-1,2,4-triazol-5-one

C16H22N4O — CID 95225239

IUPAC4-[(3-methylphenyl)methyl]-3-[(2S)-1-methylpiperidin-2-yl]-1H-1,2,4-triazol-5-one
SMILESCc1cccc(Cn2c([C@@H]3CCCCN3C)n[nH]c2=O)c1
InChIInChI=1S/C16H22N4O/c1-12-6-5-7-13(10-12)11-20-15(17-18-16(20)21)14-8-3-4-9-19(14)2/h5-7,10,14H,3-4,8-9,11H2,1-2H3,(H,18,21)/t14-/m0/s1
InChIKeyRAVOJJJDRFFRRC-AWEZNQCLSA-N
MW286.38 g/mol
LogP2.08
Rot. Bonds3

About 4-[(3-methylphenyl)methyl]-3-[(2S)-1-methylpiperidin-2-yl]-1H-1,2,4-triazol-5-one

4-[(3-methylphenyl)methyl]-3-[(2S)-1-methylpiperidin-2-yl]-1H-1,2,4-triazol-5-one (PubChem CID 95225239) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 4-[(3-methylphenyl)methyl]-3-[(2S)-1-methylpiperidin-2-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(3-methylphenyl)methyl]-3-[(2S)-1-methylpiperidin-2-yl]-1H-1,2,4-triazol-5-one
PubChem CID95225239
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name4-[(3-methylphenyl)methyl]-3-[(2S)-1-methylpiperidin-2-yl]-1H-1,2,4-triazol-5-one
SMILESCc1cccc(Cn2c([C@@H]3CCCCN3C)n[nH]c2=O)c1
InChIInChI=1S/C16H22N4O/c1-12-6-5-7-13(10-12)11-20-15(17-18-16(20)21)14-8-3-4-9-19(14)2/h5-7,10,14H,3-4,8-9,11H2,1-2H3,(H,18,21)/t14-/m0/s1
InChIKeyRAVOJJJDRFFRRC-AWEZNQCLSA-N
XLogP2.08
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylphenyl)methyl]-3-[(2S)-1-methylpiperidin-2-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(3-methylphenyl)methyl]-3-[(2S)-1-methylpiperidin-2-yl]-1H-1,2,4-triazol-5-one (CID 95225239) is 4-[(3-methylphenyl)methyl]-3-[(2S)-1-methylpiperidin-2-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(3-methylphenyl)methyl]-3-[(2S)-1-methylpiperidin-2-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(3-methylphenyl)methyl]-3-[(2S)-1-methylpiperidin-2-yl]-1H-1,2,4-triazol-5-one is Cc1cccc(Cn2c([C@@H]3CCCCN3C)n[nH]c2=O)c1.
What is the InChIKey of 4-[(3-methylphenyl)methyl]-3-[(2S)-1-methylpiperidin-2-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is RAVOJJJDRFFRRC-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N4O/c1-12-6-5-7-13(10-12)11-20-15(17-18-16(20)21)14-8-3-4-9-19(14)2/h5-7,10,14H,3-4,8-9,11H2,1-2H3,(H,18,21)/t14-/m0/s1.
What are the key properties of 4-[(3-methylphenyl)methyl]-3-[(2S)-1-methylpiperidin-2-yl]-1H-1,2,4-triazol-5-one?
4-[(3-methylphenyl)methyl]-3-[(2S)-1-methylpiperidin-2-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 286.38 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylphenyl)methyl]-3-[(2S)-1-methylpiperidin-2-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 95225239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).