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

C21H22N6 — CID 42852312

IUPAC5-(1,4-diazepan-1-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazoline
SMILESCc1ccc(-c2nnc3c4ccccc4nc(N4CCCNCC4)n23)cc1
InChIInChI=1S/C21H22N6/c1-15-7-9-16(10-8-15)19-24-25-20-17-5-2-3-6-18(17)23-21(27(19)20)26-13-4-11-22-12-14-26/h2-3,5-10,22H,4,11-14H2,1H3
InChIKeyCHPFKDDRXVMERI-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.05
Rot. Bonds2

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

5-(1,4-diazepan-1-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazoline (PubChem CID 42852312) has the molecular formula C21H22N6 and a molecular weight of 358.45 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazoline.

Molecular Properties

Compound Name5-(1,4-diazepan-1-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazoline
PubChem CID42852312
Molecular FormulaC21H22N6
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Name5-(1,4-diazepan-1-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazoline
SMILESCc1ccc(-c2nnc3c4ccccc4nc(N4CCCNCC4)n23)cc1
InChIInChI=1S/C21H22N6/c1-15-7-9-16(10-8-15)19-24-25-20-17-5-2-3-6-18(17)23-21(27(19)20)26-13-4-11-22-12-14-26/h2-3,5-10,22H,4,11-14H2,1H3
InChIKeyCHPFKDDRXVMERI-UHFFFAOYSA-N
XLogP3.05
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-phenyl-5-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline
CID 46044977
[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-phenylmethanone
CID 46045008
3-(4-methoxyphenyl)-5-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
CID 42865011
3-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carbonyl]benzonitrile
CID 46064126
3-(3-methylphenyl)-5-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
CID 46064737
2-methyl-1-[2-methyl-4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]propan-1-one
CID 46064111
3-cyclohexyl-5-(1,4-diazepan-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazoline
CID 42864326
N-ethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carboxamide
CID 42852425
(2-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone
CID 42852363
4-[3-(4-fluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine
CID 42864533
(2S,6R)-2,6-dimethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine
CID 93329272
N,N-diethyl-1-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxamide
CID 42864653

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazoline?
The IUPAC name of 5-(1,4-diazepan-1-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazoline (CID 42852312) is 5-(1,4-diazepan-1-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazoline.
What is the SMILES notation for 5-(1,4-diazepan-1-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazoline?
The canonical SMILES for 5-(1,4-diazepan-1-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazoline is Cc1ccc(-c2nnc3c4ccccc4nc(N4CCCNCC4)n23)cc1.
What is the InChIKey of 5-(1,4-diazepan-1-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazoline?
The InChIKey is CHPFKDDRXVMERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6/c1-15-7-9-16(10-8-15)19-24-25-20-17-5-2-3-6-18(17)23-21(27(19)20)26-13-4-11-22-12-14-26/h2-3,5-10,22H,4,11-14H2,1H3.
What are the key properties of 5-(1,4-diazepan-1-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazoline?
5-(1,4-diazepan-1-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazoline has a molecular weight of 358.45 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-1-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazoline is sourced from PubChem (CID 42852312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).