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

C15H13N3OS — CID 135875693

IUPAC5-methyl-3-phenyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one
SMILESCn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CSC3
InChIInChI=1S/C15H13N3OS/c1-18-14-12(10-7-20-8-11(10)15(19)16-14)13(17-18)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,16,19)
InChIKeyMYRWQMFYJXEWDH-UHFFFAOYSA-N
MW283.36 g/mol
LogP2.68
Rot. Bonds1

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

5-methyl-3-phenyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one (PubChem CID 135875693) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 5-methyl-3-phenyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one.

Molecular Properties

Compound Name5-methyl-3-phenyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one
PubChem CID135875693
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name5-methyl-3-phenyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one
SMILESCn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CSC3
InChIInChI=1S/C15H13N3OS/c1-18-14-12(10-7-20-8-11(10)15(19)16-14)13(17-18)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,16,19)
InChIKeyMYRWQMFYJXEWDH-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Methyl-3-(thiophen-2-yl)-4,5,7-triazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3-trien-8-one
CID 135875698
5-Methyl-3-(thiophen-2-yl)-4,5,7-triazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),3-trien-8-one
CID 135875703
1,4-dimethyl-3-phenyl-1H-pyrazolo[3,4-b]pyridin-6-ol
CID 135418904
5-Methyl-3-(thiophen-2-yl)-11-thia-4,5,7-triazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3-trien-8-one
CID 135875694
5-Methyl-3-phenyl-4,5,7-triazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3-trien-8-one
CID 135875697
5-Methyl-3-phenyl-4,5,7-triazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),3-trien-8-one
CID 135875702
2-[(2-{[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]amino}-2-oxoethyl)thio]acetic acid
CID 2809958
2-[(2-{[1-methyl-4-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]amino}-2-oxoethyl)thio]acetic acid
CID 2740924
N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-2-thiophenecarboxamide
CID 2814958
3-Methyl-5-phenyl-11-thia-4,5,7-triazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3-trien-8-one
CID 135875696
1,3-Dimethyl-6-(2-propylsulfanyl-phenyl)-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 135419220
7-Methyl-2-phenylpyrazolo[1,5-a]pyrimidin-5-ol
CID 135418889

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-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 5-methyl-3-phenyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one (CID 135875693) is 5-methyl-3-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 5-methyl-3-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 5-methyl-3-phenyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one is Cn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CSC3.
What is the InChIKey of 5-methyl-3-phenyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one?
The InChIKey is MYRWQMFYJXEWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS/c1-18-14-12(10-7-20-8-11(10)15(19)16-14)13(17-18)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,16,19).
What are the key properties of 5-methyl-3-phenyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one?
5-methyl-3-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 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-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 135875693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).