N-(4-chlorophenyl)-11-methylsulfanyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide

C17H15ClN4OS — CID 16752144

IUPACN-(4-chlorophenyl)-11-methylsulfanyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide
SMILESCSc1nn2c3c(cnc2c1C(=O)Nc1ccc(Cl)cc1)CCC3
InChIInChI=1S/C17H15ClN4OS/c1-24-17-14(16(23)20-12-7-5-11(18)6-8-12)15-19-9-10-3-2-4-13(10)22(15)21-17/h5-9H,2-4H2,1H3,(H,20,23)
InChIKeyUICRNGLTJZGDAI-UHFFFAOYSA-N
MW358.85 g/mol
LogP3.85
Rot. Bonds3

About N-(4-chlorophenyl)-11-methylsulfanyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide

N-(4-chlorophenyl)-11-methylsulfanyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide (PubChem CID 16752144) has the molecular formula C17H15ClN4OS and a molecular weight of 358.85 g/mol. Its IUPAC name is N-(4-chlorophenyl)-11-methylsulfanyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-11-methylsulfanyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide
PubChem CID16752144
Molecular FormulaC17H15ClN4OS
Molecular Weight358.85 g/mol
Exact Mass358.07
IUPAC NameN-(4-chlorophenyl)-11-methylsulfanyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide
SMILESCSc1nn2c3c(cnc2c1C(=O)Nc1ccc(Cl)cc1)CCC3
InChIInChI=1S/C17H15ClN4OS/c1-24-17-14(16(23)20-12-7-5-11(18)6-8-12)15-19-9-10-3-2-4-13(10)22(15)21-17/h5-9H,2-4H2,1H3,(H,20,23)
InChIKeyUICRNGLTJZGDAI-UHFFFAOYSA-N
XLogP3.85
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4-chlorophenyl)-11-methylsulfanyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-11-methylsulfanyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-11-methylsulfanyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide (CID 16752144) is N-(4-chlorophenyl)-11-methylsulfanyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-11-methylsulfanyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-11-methylsulfanyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide is CSc1nn2c3c(cnc2c1C(=O)Nc1ccc(Cl)cc1)CCC3.
What is the InChIKey of N-(4-chlorophenyl)-11-methylsulfanyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide?
The InChIKey is UICRNGLTJZGDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4OS/c1-24-17-14(16(23)20-12-7-5-11(18)6-8-12)15-19-9-10-3-2-4-13(10)22(15)21-17/h5-9H,2-4H2,1H3,(H,20,23).
What are the key properties of N-(4-chlorophenyl)-11-methylsulfanyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide?
N-(4-chlorophenyl)-11-methylsulfanyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide has a molecular weight of 358.85 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-11-methylsulfanyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide is sourced from PubChem (CID 16752144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).