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

C17H12F3N3OS — CID 25243756

IUPAC4,7-dimethyl-10-[(2,3,4-trifluorophenyl)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(F)c(F)c3F)c(=O)c1n2C
InChIInChI=1S/C17H12F3N3OS/c1-8-5-12-16(25-8)10-6-21-23(17(24)15(10)22(12)2)7-9-3-4-11(18)14(20)13(9)19/h3-6H,7H2,1-2H3
InChIKeyNOZQDFSANILJNV-UHFFFAOYSA-N
MW363.36 g/mol
LogP3.72
Rot. Bonds2

About 4,7-dimethyl-10-[(2,3,4-trifluorophenyl)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-[(2,3,4-trifluorophenyl)methyl]-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 25243756) has the molecular formula C17H12F3N3OS and a molecular weight of 363.36 g/mol. Its IUPAC name is 4,7-dimethyl-10-[(2,3,4-trifluorophenyl)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-[(2,3,4-trifluorophenyl)methyl]-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
PubChem CID25243756
Molecular FormulaC17H12F3N3OS
Molecular Weight363.36 g/mol
Exact Mass363.07
IUPAC Name4,7-dimethyl-10-[(2,3,4-trifluorophenyl)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(F)c(F)c3F)c(=O)c1n2C
InChIInChI=1S/C17H12F3N3OS/c1-8-5-12-16(25-8)10-6-21-23(17(24)15(10)22(12)2)7-9-3-4-11(18)14(20)13(9)19/h3-6H,7H2,1-2H3
InChIKeyNOZQDFSANILJNV-UHFFFAOYSA-N
XLogP3.72
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4,7-dimethyl-10-[(2,3,4-trifluorophenyl)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-[(2,3,4-trifluorophenyl)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-[(2,3,4-trifluorophenyl)methyl]-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 25243756) is 4,7-dimethyl-10-[(2,3,4-trifluorophenyl)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-[(2,3,4-trifluorophenyl)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-[(2,3,4-trifluorophenyl)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(F)c(F)c3F)c(=O)c1n2C.
What is the InChIKey of 4,7-dimethyl-10-[(2,3,4-trifluorophenyl)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 NOZQDFSANILJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3OS/c1-8-5-12-16(25-8)10-6-21-23(17(24)15(10)22(12)2)7-9-3-4-11(18)14(20)13(9)19/h3-6H,7H2,1-2H3.
What are the key properties of 4,7-dimethyl-10-[(2,3,4-trifluorophenyl)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-[(2,3,4-trifluorophenyl)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 363.36 g/mol, XLogP of 3.72, 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-[(2,3,4-trifluorophenyl)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 25243756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).