2-[4-(3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]sulfonylbenzonitrile

C26H27N7O2S — CID 42852439

IUPAC2-[4-(3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(c2nc3ccccc3c3nnc(C4CCCCC4)n23)CC1
InChIInChI=1S/C26H27N7O2S/c27-18-20-10-4-7-13-23(20)36(34,35)32-16-14-31(15-17-32)26-28-22-12-6-5-11-21(22)25-30-29-24(33(25)26)19-8-2-1-3-9-19/h4-7,10-13,19H,1-3,8-9,14-17H2
InChIKeyVKVKZCMQJBOBLO-UHFFFAOYSA-N
MW501.62 g/mol
LogP3.71
Rot. Bonds4

About 2-[4-(3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]sulfonylbenzonitrile

2-[4-(3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 42852439) has the molecular formula C26H27N7O2S and a molecular weight of 501.62 g/mol. Its IUPAC name is 2-[4-(3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-(3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID42852439
Molecular FormulaC26H27N7O2S
Molecular Weight501.62 g/mol
Exact Mass501.19
IUPAC Name2-[4-(3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(c2nc3ccccc3c3nnc(C4CCCCC4)n23)CC1
InChIInChI=1S/C26H27N7O2S/c27-18-20-10-4-7-13-23(20)36(34,35)32-16-14-31(15-17-32)26-28-22-12-6-5-11-21(22)25-30-29-24(33(25)26)19-8-2-1-3-9-19/h4-7,10-13,19H,1-3,8-9,14-17H2
InChIKeyVKVKZCMQJBOBLO-UHFFFAOYSA-N
XLogP3.71
TPSA107.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-(3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]sulfonylbenzonitrile with MolForge

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Related Compounds

2-[[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile
CID 83286426
[4-(3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 46045198
3-cyclohexyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
CID 42852452
2-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]sulfonylbenzonitrile
CID 17452952
2-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 122334539
2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 31012765
[4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-phenylmethanone
CID 46063905
2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 133352523
[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 42852416
[4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 42864758
1-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one
CID 46064475
2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3305969

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-(3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]sulfonylbenzonitrile (CID 42852439) is 2-[4-(3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-(3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-(3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(c2nc3ccccc3c3nnc(C4CCCCC4)n23)CC1.
What is the InChIKey of 2-[4-(3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is VKVKZCMQJBOBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2S/c27-18-20-10-4-7-13-23(20)36(34,35)32-16-14-31(15-17-32)26-28-22-12-6-5-11-21(22)25-30-29-24(33(25)26)19-8-2-1-3-9-19/h4-7,10-13,19H,1-3,8-9,14-17H2.
What are the key properties of 2-[4-(3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]sulfonylbenzonitrile?
2-[4-(3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 501.62 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 42852439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).