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

C18H14F3N3OS — CID 25243764

IUPAC4,7-dimethyl-10-[[4-(trifluoromethyl)phenyl]methyl]-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCc1cc2c(s1)c1cnn(Cc3ccc(C(F)(F)F)cc3)c(=O)c1n2C
InChIInChI=1S/C18H14F3N3OS/c1-10-7-14-16(26-10)13-8-22-24(17(25)15(13)23(14)2)9-11-3-5-12(6-4-11)18(19,20)21/h3-8H,9H2,1-2H3
InChIKeyKAVDTTOWPCQQQQ-UHFFFAOYSA-N
MW377.39 g/mol
LogP4.33
Rot. Bonds2

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

4,7-dimethyl-10-[[4-(trifluoromethyl)phenyl]methyl]-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 25243764) has the molecular formula C18H14F3N3OS and a molecular weight of 377.39 g/mol. Its IUPAC name is 4,7-dimethyl-10-[[4-(trifluoromethyl)phenyl]methyl]-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

Compound Name4,7-dimethyl-10-[[4-(trifluoromethyl)phenyl]methyl]-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
PubChem CID25243764
Molecular FormulaC18H14F3N3OS
Molecular Weight377.39 g/mol
Exact Mass377.08
IUPAC Name4,7-dimethyl-10-[[4-(trifluoromethyl)phenyl]methyl]-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCc1cc2c(s1)c1cnn(Cc3ccc(C(F)(F)F)cc3)c(=O)c1n2C
InChIInChI=1S/C18H14F3N3OS/c1-10-7-14-16(26-10)13-8-22-24(17(25)15(13)23(14)2)9-11-3-5-12(6-4-11)18(19,20)21/h3-8H,9H2,1-2H3
InChIKeyKAVDTTOWPCQQQQ-UHFFFAOYSA-N
XLogP4.33
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4,7-dimethyl-10-[[4-(trifluoromethyl)phenyl]methyl]-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-10-[[4-(trifluoromethyl)phenyl]methyl]-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The IUPAC name of 4,7-dimethyl-10-[[4-(trifluoromethyl)phenyl]methyl]-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 25243764) is 4,7-dimethyl-10-[[4-(trifluoromethyl)phenyl]methyl]-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.
What is the SMILES notation for 4,7-dimethyl-10-[[4-(trifluoromethyl)phenyl]methyl]-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The canonical SMILES for 4,7-dimethyl-10-[[4-(trifluoromethyl)phenyl]methyl]-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is Cc1cc2c(s1)c1cnn(Cc3ccc(C(F)(F)F)cc3)c(=O)c1n2C.
What is the InChIKey of 4,7-dimethyl-10-[[4-(trifluoromethyl)phenyl]methyl]-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The InChIKey is KAVDTTOWPCQQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3OS/c1-10-7-14-16(26-10)13-8-22-24(17(25)15(13)23(14)2)9-11-3-5-12(6-4-11)18(19,20)21/h3-8H,9H2,1-2H3.
What are the key properties of 4,7-dimethyl-10-[[4-(trifluoromethyl)phenyl]methyl]-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
4,7-dimethyl-10-[[4-(trifluoromethyl)phenyl]methyl]-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 377.39 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-10-[[4-(trifluoromethyl)phenyl]methyl]-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 25243764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).