methyl 3-[1-(difluoromethyl)triazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate

C15H13F3N6O2 — CID 170741412

IUPACmethyl 3-[1-(difluoromethyl)triazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate
SMILESCOC(=O)C1CC(C)(c2cn(C(F)F)nn2)c2c1cnc1cc(F)nn21
InChIInChI=1S/C15H13F3N6O2/c1-15(9-6-23(14(17)18)22-20-9)4-7(13(25)26-2)8-5-19-11-3-10(16)21-24(11)12(8)15/h3,5-7,14H,4H2,1-2H3
InChIKeyGCYCIHVZTIBSRS-UHFFFAOYSA-N
MW366.30 g/mol
LogP1.82
Rot. Bonds3

About methyl 3-[1-(difluoromethyl)triazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate

methyl 3-[1-(difluoromethyl)triazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate (PubChem CID 170741412) has the molecular formula C15H13F3N6O2 and a molecular weight of 366.30 g/mol. Its IUPAC name is methyl 3-[1-(difluoromethyl)triazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-(difluoromethyl)triazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate
PubChem CID170741412
Molecular FormulaC15H13F3N6O2
Molecular Weight366.30 g/mol
Exact Mass366.11
IUPAC Namemethyl 3-[1-(difluoromethyl)triazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate
SMILESCOC(=O)C1CC(C)(c2cn(C(F)F)nn2)c2c1cnc1cc(F)nn21
InChIInChI=1S/C15H13F3N6O2/c1-15(9-6-23(14(17)18)22-20-9)4-7(13(25)26-2)8-5-19-11-3-10(16)21-24(11)12(8)15/h3,5-7,14H,4H2,1-2H3
InChIKeyGCYCIHVZTIBSRS-UHFFFAOYSA-N
XLogP1.82
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[1-(difluoromethyl)triazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(difluoromethyl)triazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate?
The IUPAC name of methyl 3-[1-(difluoromethyl)triazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate (CID 170741412) is methyl 3-[1-(difluoromethyl)triazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate.
What is the SMILES notation for methyl 3-[1-(difluoromethyl)triazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate?
The canonical SMILES for methyl 3-[1-(difluoromethyl)triazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate is COC(=O)C1CC(C)(c2cn(C(F)F)nn2)c2c1cnc1cc(F)nn21.
What is the InChIKey of methyl 3-[1-(difluoromethyl)triazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate?
The InChIKey is GCYCIHVZTIBSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N6O2/c1-15(9-6-23(14(17)18)22-20-9)4-7(13(25)26-2)8-5-19-11-3-10(16)21-24(11)12(8)15/h3,5-7,14H,4H2,1-2H3.
What are the key properties of methyl 3-[1-(difluoromethyl)triazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate?
methyl 3-[1-(difluoromethyl)triazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate has a molecular weight of 366.30 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(difluoromethyl)triazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate is sourced from PubChem (CID 170741412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).