4-methyl-3-[[(1R,2R)-2-[(1-methylpiperidin-4-yl)methylamino]cyclohexyl]methyl]-1H-1,2,4-triazol-5-one

C17H31N5O — CID 139019479

IUPAC4-methyl-3-[[(1R,2R)-2-[(1-methylpiperidin-4-yl)methylamino]cyclohexyl]methyl]-1H-1,2,4-triazol-5-one
SMILESCN1CCC(CN[C@@H]2CCCC[C@@H]2Cc2n[nH]c(=O)n2C)CC1
InChIInChI=1S/C17H31N5O/c1-21-9-7-13(8-10-21)12-18-15-6-4-3-5-14(15)11-16-19-20-17(23)22(16)2/h13-15,18H,3-12H2,1-2H3,(H,20,23)/t14-,15-/m1/s1
InChIKeyGVFZHEOPVGJXSD-HUUCEWRRSA-N
MW321.47 g/mol
LogP1.14
Rot. Bonds5

About 4-methyl-3-[[(1R,2R)-2-[(1-methylpiperidin-4-yl)methylamino]cyclohexyl]methyl]-1H-1,2,4-triazol-5-one

4-methyl-3-[[(1R,2R)-2-[(1-methylpiperidin-4-yl)methylamino]cyclohexyl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 139019479) has the molecular formula C17H31N5O and a molecular weight of 321.47 g/mol. Its IUPAC name is 4-methyl-3-[[(1R,2R)-2-[(1-methylpiperidin-4-yl)methylamino]cyclohexyl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-methyl-3-[[(1R,2R)-2-[(1-methylpiperidin-4-yl)methylamino]cyclohexyl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID139019479
Molecular FormulaC17H31N5O
Molecular Weight321.47 g/mol
Exact Mass321.25
IUPAC Name4-methyl-3-[[(1R,2R)-2-[(1-methylpiperidin-4-yl)methylamino]cyclohexyl]methyl]-1H-1,2,4-triazol-5-one
SMILESCN1CCC(CN[C@@H]2CCCC[C@@H]2Cc2n[nH]c(=O)n2C)CC1
InChIInChI=1S/C17H31N5O/c1-21-9-7-13(8-10-21)12-18-15-6-4-3-5-14(15)11-16-19-20-17(23)22(16)2/h13-15,18H,3-12H2,1-2H3,(H,20,23)/t14-,15-/m1/s1
InChIKeyGVFZHEOPVGJXSD-HUUCEWRRSA-N
XLogP1.14
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-methyl-3-[[(1R,2R)-2-[(1-methylpiperidin-4-yl)methylamino]cyclohexyl]methyl]-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[(1R,2R)-2-[(1-methylpiperidin-4-yl)methylamino]cyclohexyl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-methyl-3-[[(1R,2R)-2-[(1-methylpiperidin-4-yl)methylamino]cyclohexyl]methyl]-1H-1,2,4-triazol-5-one (CID 139019479) is 4-methyl-3-[[(1R,2R)-2-[(1-methylpiperidin-4-yl)methylamino]cyclohexyl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-methyl-3-[[(1R,2R)-2-[(1-methylpiperidin-4-yl)methylamino]cyclohexyl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-methyl-3-[[(1R,2R)-2-[(1-methylpiperidin-4-yl)methylamino]cyclohexyl]methyl]-1H-1,2,4-triazol-5-one is CN1CCC(CN[C@@H]2CCCC[C@@H]2Cc2n[nH]c(=O)n2C)CC1.
What is the InChIKey of 4-methyl-3-[[(1R,2R)-2-[(1-methylpiperidin-4-yl)methylamino]cyclohexyl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is GVFZHEOPVGJXSD-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H31N5O/c1-21-9-7-13(8-10-21)12-18-15-6-4-3-5-14(15)11-16-19-20-17(23)22(16)2/h13-15,18H,3-12H2,1-2H3,(H,20,23)/t14-,15-/m1/s1.
What are the key properties of 4-methyl-3-[[(1R,2R)-2-[(1-methylpiperidin-4-yl)methylamino]cyclohexyl]methyl]-1H-1,2,4-triazol-5-one?
4-methyl-3-[[(1R,2R)-2-[(1-methylpiperidin-4-yl)methylamino]cyclohexyl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 321.47 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[(1R,2R)-2-[(1-methylpiperidin-4-yl)methylamino]cyclohexyl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 139019479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).