8-methyl-12-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

C15H10F3N5OS2 — CID 46479697

IUPAC8-methyl-12-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCn1c(=O)c2sccc2n2c(CSc3ccc(C(F)(F)F)cn3)nnc12
InChIInChI=1S/C15H10F3N5OS2/c1-22-13(24)12-9(4-5-25-12)23-10(20-21-14(22)23)7-26-11-3-2-8(6-19-11)15(16,17)18/h2-6H,7H2,1H3
InChIKeyZCAGPLOLACNLTN-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.35
Rot. Bonds3

About 8-methyl-12-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

8-methyl-12-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 46479697) has the molecular formula C15H10F3N5OS2 and a molecular weight of 397.41 g/mol. Its IUPAC name is 8-methyl-12-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

Molecular Properties

Compound Name8-methyl-12-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
PubChem CID46479697
Molecular FormulaC15H10F3N5OS2
Molecular Weight397.41 g/mol
Exact Mass397.03
IUPAC Name8-methyl-12-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCn1c(=O)c2sccc2n2c(CSc3ccc(C(F)(F)F)cn3)nnc12
InChIInChI=1S/C15H10F3N5OS2/c1-22-13(24)12-9(4-5-25-12)23-10(20-21-14(22)23)7-26-11-3-2-8(6-19-11)15(16,17)18/h2-6H,7H2,1H3
InChIKeyZCAGPLOLACNLTN-UHFFFAOYSA-N
XLogP3.35
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-methyl-12-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-12-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The IUPAC name of 8-methyl-12-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 46479697) is 8-methyl-12-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.
What is the SMILES notation for 8-methyl-12-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The canonical SMILES for 8-methyl-12-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is Cn1c(=O)c2sccc2n2c(CSc3ccc(C(F)(F)F)cn3)nnc12.
What is the InChIKey of 8-methyl-12-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The InChIKey is ZCAGPLOLACNLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N5OS2/c1-22-13(24)12-9(4-5-25-12)23-10(20-21-14(22)23)7-26-11-3-2-8(6-19-11)15(16,17)18/h2-6H,7H2,1H3.
What are the key properties of 8-methyl-12-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
8-methyl-12-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one has a molecular weight of 397.41 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-12-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is sourced from PubChem (CID 46479697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).