4-(4-chlorophenyl)-3-methyl-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,10-tetraen-5-one

C15H10ClN3OS — CID 14809215

IUPAC4-(4-chlorophenyl)-3-methyl-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,10-tetraen-5-one
SMILESCn1c2c(cnc3ccsc32)c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C15H10ClN3OS/c1-18-13-11(8-17-12-6-7-21-14(12)13)15(20)19(18)10-4-2-9(16)3-5-10/h2-8H,1H3
InChIKeyDSVXKHSWGYIQJM-UHFFFAOYSA-N
MW315.79 g/mol
LogP3.59
Rot. Bonds1

About 4-(4-chlorophenyl)-3-methyl-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,10-tetraen-5-one

4-(4-chlorophenyl)-3-methyl-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,10-tetraen-5-one (PubChem CID 14809215) has the molecular formula C15H10ClN3OS and a molecular weight of 315.79 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-methyl-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,10-tetraen-5-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-methyl-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,10-tetraen-5-one
PubChem CID14809215
Molecular FormulaC15H10ClN3OS
Molecular Weight315.79 g/mol
Exact Mass315.02
IUPAC Name4-(4-chlorophenyl)-3-methyl-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,10-tetraen-5-one
SMILESCn1c2c(cnc3ccsc32)c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C15H10ClN3OS/c1-18-13-11(8-17-12-6-7-21-14(12)13)15(20)19(18)10-4-2-9(16)3-5-10/h2-8H,1H3
InChIKeyDSVXKHSWGYIQJM-UHFFFAOYSA-N
XLogP3.59
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.79
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-methyl-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,10-tetraen-5-one?
The IUPAC name of 4-(4-chlorophenyl)-3-methyl-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,10-tetraen-5-one (CID 14809215) is 4-(4-chlorophenyl)-3-methyl-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,10-tetraen-5-one.
What is the SMILES notation for 4-(4-chlorophenyl)-3-methyl-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,10-tetraen-5-one?
The canonical SMILES for 4-(4-chlorophenyl)-3-methyl-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,10-tetraen-5-one is Cn1c2c(cnc3ccsc32)c(=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-methyl-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,10-tetraen-5-one?
The InChIKey is DSVXKHSWGYIQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3OS/c1-18-13-11(8-17-12-6-7-21-14(12)13)15(20)19(18)10-4-2-9(16)3-5-10/h2-8H,1H3.
What are the key properties of 4-(4-chlorophenyl)-3-methyl-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,10-tetraen-5-one?
4-(4-chlorophenyl)-3-methyl-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,10-tetraen-5-one has a molecular weight of 315.79 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-methyl-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,10-tetraen-5-one is sourced from PubChem (CID 14809215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).