3-methyl-5-phenyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one

C15H13N3OS — CID 135875696

IUPAC3-methyl-5-phenyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one
SMILESCc1nn(-c2ccccc2)c2[nH]c(=O)c3c(c12)CSC3
InChIInChI=1S/C15H13N3OS/c1-9-13-11-7-20-8-12(11)15(19)16-14(13)18(17-9)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,16,19)
InChIKeyBLQDESSZWIYFSS-UHFFFAOYSA-N
MW283.36 g/mol
LogP2.77
Rot. Bonds1

About 3-methyl-5-phenyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one

3-methyl-5-phenyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one (PubChem CID 135875696) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 3-methyl-5-phenyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one.

Molecular Properties

Compound Name3-methyl-5-phenyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one
PubChem CID135875696
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name3-methyl-5-phenyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one
SMILESCc1nn(-c2ccccc2)c2[nH]c(=O)c3c(c12)CSC3
InChIInChI=1S/C15H13N3OS/c1-9-13-11-7-20-8-12(11)15(19)16-14(13)18(17-9)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,16,19)
InChIKeyBLQDESSZWIYFSS-UHFFFAOYSA-N
XLogP2.77
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-ol
CID 135459218
1-Phenyl-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine-6-ol
CID 135491988
5-Methyl-3-phenyl-11-thia-4,5,7-triazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3-trien-8-one
CID 135875693
N-[2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-methylbutanamide
CID 756242
3-methyl-N-[2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide
CID 756245
N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
CID 3340822
N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
CID 4335648
N-(5,5-dioxido-2-(p-tolyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-2-ethylbutanamide
CID 4390646
N-(5,5-dioxido-2-(p-tolyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)isobutyramide
CID 4462899
2,2-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxido-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]propanamide
CID 4577202
N-(5,5-dioxido-2-(p-tolyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)pivalamide
CID 5140889
N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
CID 5159937

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-phenyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one?
The IUPAC name of 3-methyl-5-phenyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one (CID 135875696) is 3-methyl-5-phenyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one.
What is the SMILES notation for 3-methyl-5-phenyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one?
The canonical SMILES for 3-methyl-5-phenyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one is Cc1nn(-c2ccccc2)c2[nH]c(=O)c3c(c12)CSC3.
What is the InChIKey of 3-methyl-5-phenyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one?
The InChIKey is BLQDESSZWIYFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS/c1-9-13-11-7-20-8-12(11)15(19)16-14(13)18(17-9)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,16,19).
What are the key properties of 3-methyl-5-phenyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one?
3-methyl-5-phenyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one has a molecular weight of 283.36 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-phenyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one is sourced from PubChem (CID 135875696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).