3-cyclohexyl-5-(1,4-diazepan-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazoline

C21H28N6 — CID 42864326

IUPAC3-cyclohexyl-5-(1,4-diazepan-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazoline
SMILESCc1ccc2nc(N3CCCNCC3)n3c(C4CCCCC4)nnc3c2c1
InChIInChI=1S/C21H28N6/c1-15-8-9-18-17(14-15)20-25-24-19(16-6-3-2-4-7-16)27(20)21(23-18)26-12-5-10-22-11-13-26/h8-9,14,16,22H,2-7,10-13H2,1H3
InChIKeyBBFIHELXPXIDDG-UHFFFAOYSA-N
MW364.50 g/mol
LogP3.43
Rot. Bonds2

About 3-cyclohexyl-5-(1,4-diazepan-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazoline

3-cyclohexyl-5-(1,4-diazepan-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazoline (PubChem CID 42864326) has the molecular formula C21H28N6 and a molecular weight of 364.50 g/mol. Its IUPAC name is 3-cyclohexyl-5-(1,4-diazepan-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazoline.

Molecular Properties

Compound Name3-cyclohexyl-5-(1,4-diazepan-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazoline
PubChem CID42864326
Molecular FormulaC21H28N6
Molecular Weight364.50 g/mol
Exact Mass364.24
IUPAC Name3-cyclohexyl-5-(1,4-diazepan-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazoline
SMILESCc1ccc2nc(N3CCCNCC3)n3c(C4CCCCC4)nnc3c2c1
InChIInChI=1S/C21H28N6/c1-15-8-9-18-17(14-15)20-25-24-19(16-6-3-2-4-7-16)27(20)21(23-18)26-12-5-10-22-11-13-26/h8-9,14,16,22H,2-7,10-13H2,1H3
InChIKeyBBFIHELXPXIDDG-UHFFFAOYSA-N
XLogP3.43
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-cyclohexyl-5-(1,4-diazepan-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazoline with MolForge

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Launch Full Analysis

Related Compounds

cyclobutyl-[4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]methanone
CID 46063935
[4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 42864758
3-cyclohexyl-N-ethyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
CID 42864553
5-(1,4-diazepan-1-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazoline
CID 42852312
[4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(furan-2-yl)methanone
CID 42864763
[4-(3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 46045198
[4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-phenylmethanone
CID 46063905
N'-benzyl-N'-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N,N-dimethylethane-1,2-diamine
CID 42864558
1-[(2R)-4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one
CID 92993020
4-[3-(4-fluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine
CID 42864533
3-cyclohexyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
CID 42852452
2-(1,4-diazepan-1-yl)-6-methyl-1H-benzimidazole
CID 71022581

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-5-(1,4-diazepan-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazoline?
The IUPAC name of 3-cyclohexyl-5-(1,4-diazepan-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazoline (CID 42864326) is 3-cyclohexyl-5-(1,4-diazepan-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazoline.
What is the SMILES notation for 3-cyclohexyl-5-(1,4-diazepan-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazoline?
The canonical SMILES for 3-cyclohexyl-5-(1,4-diazepan-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazoline is Cc1ccc2nc(N3CCCNCC3)n3c(C4CCCCC4)nnc3c2c1.
What is the InChIKey of 3-cyclohexyl-5-(1,4-diazepan-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazoline?
The InChIKey is BBFIHELXPXIDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6/c1-15-8-9-18-17(14-15)20-25-24-19(16-6-3-2-4-7-16)27(20)21(23-18)26-12-5-10-22-11-13-26/h8-9,14,16,22H,2-7,10-13H2,1H3.
What are the key properties of 3-cyclohexyl-5-(1,4-diazepan-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazoline?
3-cyclohexyl-5-(1,4-diazepan-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazoline has a molecular weight of 364.50 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-5-(1,4-diazepan-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazoline is sourced from PubChem (CID 42864326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).