11,13-dimethyl-6-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C24H17N7S2 — CID 1234221

IUPAC11,13-dimethyl-6-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1cc(C)c2c(n1)sc1c(Sc3nnc(-c4ccncc4)n3-c3ccccc3)ncnc12
InChIInChI=1S/C24H17N7S2/c1-14-12-15(2)28-22-18(14)19-20(32-22)23(27-13-26-19)33-24-30-29-21(16-8-10-25-11-9-16)31(24)17-6-4-3-5-7-17/h3-13H,1-2H3
InChIKeyBRUMQOXQMQYDQW-UHFFFAOYSA-N
MW467.58 g/mol
LogP5.65
Rot. Bonds4

About 11,13-dimethyl-6-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

11,13-dimethyl-6-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 1234221) has the molecular formula C24H17N7S2 and a molecular weight of 467.58 g/mol. Its IUPAC name is 11,13-dimethyl-6-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name11,13-dimethyl-6-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID1234221
Molecular FormulaC24H17N7S2
Molecular Weight467.58 g/mol
Exact Mass467.10
IUPAC Name11,13-dimethyl-6-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1cc(C)c2c(n1)sc1c(Sc3nnc(-c4ccncc4)n3-c3ccccc3)ncnc12
InChIInChI=1S/C24H17N7S2/c1-14-12-15(2)28-22-18(14)19-20(32-22)23(27-13-26-19)33-24-30-29-21(16-8-10-25-11-9-16)31(24)17-6-4-3-5-7-17/h3-13H,1-2H3
InChIKeyBRUMQOXQMQYDQW-UHFFFAOYSA-N
XLogP5.65
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.58
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 11,13-dimethyl-6-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,13-dimethyl-6-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 11,13-dimethyl-6-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 1234221) is 11,13-dimethyl-6-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 11,13-dimethyl-6-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 11,13-dimethyl-6-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1cc(C)c2c(n1)sc1c(Sc3nnc(-c4ccncc4)n3-c3ccccc3)ncnc12.
What is the InChIKey of 11,13-dimethyl-6-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is BRUMQOXQMQYDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N7S2/c1-14-12-15(2)28-22-18(14)19-20(32-22)23(27-13-26-19)33-24-30-29-21(16-8-10-25-11-9-16)31(24)17-6-4-3-5-7-17/h3-13H,1-2H3.
What are the key properties of 11,13-dimethyl-6-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
11,13-dimethyl-6-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 467.58 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11,13-dimethyl-6-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 1234221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).