2-[methyl(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]-2-phenylcyclohexan-1-one

C20H26N4O — CID 136541464

IUPAC2-[methyl(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]-2-phenylcyclohexan-1-one
SMILESCN(Cc1nnc2n1CCCC2)C1(c2ccccc2)CCCCC1=O
InChIInChI=1S/C20H26N4O/c1-23(15-19-22-21-18-12-6-8-14-24(18)19)20(13-7-5-11-17(20)25)16-9-3-2-4-10-16/h2-4,9-10H,5-8,11-15H2,1H3
InChIKeyOBNWORUQLXUYTI-UHFFFAOYSA-N
MW338.46 g/mol
LogP3.08
Rot. Bonds4

About 2-[methyl(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]-2-phenylcyclohexan-1-one

2-[methyl(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]-2-phenylcyclohexan-1-one (PubChem CID 136541464) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 2-[methyl(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]-2-phenylcyclohexan-1-one.

Molecular Properties

Compound Name2-[methyl(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]-2-phenylcyclohexan-1-one
PubChem CID136541464
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name2-[methyl(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]-2-phenylcyclohexan-1-one
SMILESCN(Cc1nnc2n1CCCC2)C1(c2ccccc2)CCCCC1=O
InChIInChI=1S/C20H26N4O/c1-23(15-19-22-21-18-12-6-8-14-24(18)19)20(13-7-5-11-17(20)25)16-9-3-2-4-10-16/h2-4,9-10H,5-8,11-15H2,1H3
InChIKeyOBNWORUQLXUYTI-UHFFFAOYSA-N
XLogP3.08
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[methyl(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]-2-phenylcyclohexan-1-one with MolForge

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Related Compounds

N-methyl-2-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 47034320
3-benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 657668
(3S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 94182255
3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 136559880
1-(4-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylmethanamine
CID 171690338
1-ethylsulfonyl-4-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 78902535
1-benzyl-1,2-dimethyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 110951849
1-benzyl-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 110951588
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 55590441
2-(2,4-dioxoquinazolin-1-yl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 47023652
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-2-thiophen-2-ylacetamide
CID 51079876
3'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)spiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione
CID 136537327

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]-2-phenylcyclohexan-1-one?
The IUPAC name of 2-[methyl(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]-2-phenylcyclohexan-1-one (CID 136541464) is 2-[methyl(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]-2-phenylcyclohexan-1-one.
What is the SMILES notation for 2-[methyl(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]-2-phenylcyclohexan-1-one?
The canonical SMILES for 2-[methyl(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]-2-phenylcyclohexan-1-one is CN(Cc1nnc2n1CCCC2)C1(c2ccccc2)CCCCC1=O.
What is the InChIKey of 2-[methyl(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]-2-phenylcyclohexan-1-one?
The InChIKey is OBNWORUQLXUYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-23(15-19-22-21-18-12-6-8-14-24(18)19)20(13-7-5-11-17(20)25)16-9-3-2-4-10-16/h2-4,9-10H,5-8,11-15H2,1H3.
What are the key properties of 2-[methyl(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]-2-phenylcyclohexan-1-one?
2-[methyl(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]-2-phenylcyclohexan-1-one has a molecular weight of 338.46 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]-2-phenylcyclohexan-1-one is sourced from PubChem (CID 136541464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).