10-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-5-one

C9H7N3OS — CID 142528425

IUPAC10-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-5-one
SMILESCc1ccc2c(n1)sc1c(=O)[nH][nH]c12
InChIInChI=1S/C9H7N3OS/c1-4-2-3-5-6-7(8(13)12-11-6)14-9(5)10-4/h2-3H,1H3,(H2,11,12,13)
InChIKeyCARFTKPVZWCNPV-UHFFFAOYSA-N
MW205.24 g/mol
LogP1.77
Rot. Bonds

About 10-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-5-one

10-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-5-one (PubChem CID 142528425) has the molecular formula C9H7N3OS and a molecular weight of 205.24 g/mol. Its IUPAC name is 10-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-5-one.

Molecular Properties

Compound Name10-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-5-one
PubChem CID142528425
Molecular FormulaC9H7N3OS
Molecular Weight205.24 g/mol
Exact Mass205.03
IUPAC Name10-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-5-one
SMILESCc1ccc2c(n1)sc1c(=O)[nH][nH]c12
InChIInChI=1S/C9H7N3OS/c1-4-2-3-5-6-7(8(13)12-11-6)14-9(5)10-4/h2-3H,1H3,(H2,11,12,13)
InChIKeyCARFTKPVZWCNPV-UHFFFAOYSA-N
XLogP1.77
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-5-one?
The IUPAC name of 10-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-5-one (CID 142528425) is 10-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-5-one.
What is the SMILES notation for 10-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-5-one?
The canonical SMILES for 10-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-5-one is Cc1ccc2c(n1)sc1c(=O)[nH][nH]c12.
What is the InChIKey of 10-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-5-one?
The InChIKey is CARFTKPVZWCNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3OS/c1-4-2-3-5-6-7(8(13)12-11-6)14-9(5)10-4/h2-3H,1H3,(H2,11,12,13).
What are the key properties of 10-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-5-one?
10-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-5-one has a molecular weight of 205.24 g/mol, XLogP of 1.77, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-5-one is sourced from PubChem (CID 142528425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).