(15R)-5-(3-chloro-1,2,4-triazol-1-yl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

C17H13ClN6OS — CID 171541953

About (15R)-5-(3-chloro-1,2,4-triazol-1-yl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

(15R)-5-(3-chloro-1,2,4-triazol-1-yl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (PubChem CID 171541953) has the molecular formula C17H13ClN6OS and a molecular weight of 384.85 g/mol. Its IUPAC name is (15R)-5-(3-chloro-1,2,4-triazol-1-yl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.

Molecular Properties

• Compound Name: (15R)-5-(3-chloro-1,2,4-triazol-1-yl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
• PubChem CID: 171541953
• Molecular Formula: C17H13ClN6OS
• Molecular Weight: 384.85 g/mol
• Exact Mass: 384.06
• IUPAC Name: (15R)-5-(3-chloro-1,2,4-triazol-1-yl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
• SMILES: C[C@@H]1CNc2c(sc3ccc4nc(-n5cnc(Cl)n5)ccc4c23)C(=O)N1
• InChI: InChI=1S/C17H13ClN6OS/c1-8-6-19-14-13-9-2-5-12(24-7-20-17(18)23-24)22-10(9)3-4-11(13)26-15(14)16(25)21-8/h2-5,7-8,19H,6H2,1H3,(H,21,25)/t8-/m1/s1
• InChIKey: CVUUBBVPJBBIAA-MRVPVSSYSA-N
• XLogP: 3.23
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.85
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (15R)-5-(3-chloro-1,2,4-triazol-1-yl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?

The IUPAC name of (15R)-5-(3-chloro-1,2,4-triazol-1-yl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (CID 171541953) is (15R)-5-(3-chloro-1,2,4-triazol-1-yl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.

What is the SMILES notation for (15R)-5-(3-chloro-1,2,4-triazol-1-yl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?

The canonical SMILES for (15R)-5-(3-chloro-1,2,4-triazol-1-yl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is C[C@@H]1CNc2c(sc3ccc4nc(-n5cnc(Cl)n5)ccc4c23)C(=O)N1.

What is the InChIKey of (15R)-5-(3-chloro-1,2,4-triazol-1-yl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?

The InChIKey is CVUUBBVPJBBIAA-MRVPVSSYSA-N. The full InChI is InChI=1S/C17H13ClN6OS/c1-8-6-19-14-13-9-2-5-12(24-7-20-17(18)23-24)22-10(9)3-4-11(13)26-15(14)16(25)21-8/h2-5,7-8,19H,6H2,1H3,(H,21,25)/t8-/m1/s1.

What are the key properties of (15R)-5-(3-chloro-1,2,4-triazol-1-yl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?

(15R)-5-(3-chloro-1,2,4-triazol-1-yl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one has a molecular weight of 384.85 g/mol, XLogP of 3.23, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (15R)-5-(3-chloro-1,2,4-triazol-1-yl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is sourced from PubChem (CID 171541953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).