16-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile

C24H18N6S — CID 2815932

IUPAC16-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
SMILESCn1c(Sc2c3c(c(C#N)c4nc5ccccc5n24)CCC3)nnc1-c1ccccc1
InChIInChI=1S/C24H18N6S/c1-29-21(15-8-3-2-4-9-15)27-28-24(29)31-23-17-11-7-10-16(17)18(14-25)22-26-19-12-5-6-13-20(19)30(22)23/h2-6,8-9,12-13H,7,10-11H2,1H3
InChIKeyFICPBTMIXHAWLV-UHFFFAOYSA-N
MW422.52 g/mol
LogP4.79
Rot. Bonds3

About 16-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile

16-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile (PubChem CID 2815932) has the molecular formula C24H18N6S and a molecular weight of 422.52 g/mol. Its IUPAC name is 16-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile.

Molecular Properties

Compound Name16-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
PubChem CID2815932
Molecular FormulaC24H18N6S
Molecular Weight422.52 g/mol
Exact Mass422.13
IUPAC Name16-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
SMILESCn1c(Sc2c3c(c(C#N)c4nc5ccccc5n24)CCC3)nnc1-c1ccccc1
InChIInChI=1S/C24H18N6S/c1-29-21(15-8-3-2-4-9-15)27-28-24(29)31-23-17-11-7-10-16(17)18(14-25)22-26-19-12-5-6-13-20(19)30(22)23/h2-6,8-9,12-13H,7,10-11H2,1H3
InChIKeyFICPBTMIXHAWLV-UHFFFAOYSA-N
XLogP4.79
TPSA71.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 16-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile with MolForge

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Related Compounds

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16-(4-phenylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
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(9R)-9-methyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
CID 99805305
(9S)-9-methyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
CID 99805306
16-(4-pyridin-4-ylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 71274929
16-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 743363
6-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile
CID 133391894
7,8-diphenyl-1,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene
CID 71813180
16-[4-(4-chlorophenyl)piperazin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 1042673
16-(butylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrate
CID 45043498
16-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 71274987

Frequently Asked Questions

What is the IUPAC name of 16-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
The IUPAC name of 16-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile (CID 2815932) is 16-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile.
What is the SMILES notation for 16-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
The canonical SMILES for 16-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile is Cn1c(Sc2c3c(c(C#N)c4nc5ccccc5n24)CCC3)nnc1-c1ccccc1.
What is the InChIKey of 16-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
The InChIKey is FICPBTMIXHAWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6S/c1-29-21(15-8-3-2-4-9-15)27-28-24(29)31-23-17-11-7-10-16(17)18(14-25)22-26-19-12-5-6-13-20(19)30(22)23/h2-6,8-9,12-13H,7,10-11H2,1H3.
What are the key properties of 16-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
16-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile has a molecular weight of 422.52 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile is sourced from PubChem (CID 2815932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).