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

C14H13FN6O2 — CID 170741277

IUPACmethyl 11-fluoro-3-methyl-3-(2H-triazol-4-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate
SMILESCOC(=O)C1CC(C)(c2cn[nH]n2)c2c1cnc1cc(F)nn21
InChIInChI=1S/C14H13FN6O2/c1-14(9-6-17-20-18-9)4-7(13(22)23-2)8-5-16-11-3-10(15)19-21(11)12(8)14/h3,5-7H,4H2,1-2H3,(H,17,18,20)
InChIKeyUXVMUHJCNXEVFI-UHFFFAOYSA-N
MW316.30 g/mol
LogP0.95
Rot. Bonds2

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

methyl 11-fluoro-3-methyl-3-(2H-triazol-4-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate (PubChem CID 170741277) has the molecular formula C14H13FN6O2 and a molecular weight of 316.30 g/mol. Its IUPAC name is methyl 11-fluoro-3-methyl-3-(2H-triazol-4-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate.

Molecular Properties

Compound Namemethyl 11-fluoro-3-methyl-3-(2H-triazol-4-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate
PubChem CID170741277
Molecular FormulaC14H13FN6O2
Molecular Weight316.30 g/mol
Exact Mass316.11
IUPAC Namemethyl 11-fluoro-3-methyl-3-(2H-triazol-4-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate
SMILESCOC(=O)C1CC(C)(c2cn[nH]n2)c2c1cnc1cc(F)nn21
InChIInChI=1S/C14H13FN6O2/c1-14(9-6-17-20-18-9)4-7(13(22)23-2)8-5-16-11-3-10(15)19-21(11)12(8)14/h3,5-7H,4H2,1-2H3,(H,17,18,20)
InChIKeyUXVMUHJCNXEVFI-UHFFFAOYSA-N
XLogP0.95
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 11-fluoro-3-methyl-3-(2H-triazol-4-yl)-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 11-fluoro-3-methyl-3-(2H-triazol-4-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate?
The IUPAC name of methyl 11-fluoro-3-methyl-3-(2H-triazol-4-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate (CID 170741277) is methyl 11-fluoro-3-methyl-3-(2H-triazol-4-yl)-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 11-fluoro-3-methyl-3-(2H-triazol-4-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate?
The canonical SMILES for methyl 11-fluoro-3-methyl-3-(2H-triazol-4-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate is COC(=O)C1CC(C)(c2cn[nH]n2)c2c1cnc1cc(F)nn21.
What is the InChIKey of methyl 11-fluoro-3-methyl-3-(2H-triazol-4-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate?
The InChIKey is UXVMUHJCNXEVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN6O2/c1-14(9-6-17-20-18-9)4-7(13(22)23-2)8-5-16-11-3-10(15)19-21(11)12(8)14/h3,5-7H,4H2,1-2H3,(H,17,18,20).
What are the key properties of methyl 11-fluoro-3-methyl-3-(2H-triazol-4-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate?
methyl 11-fluoro-3-methyl-3-(2H-triazol-4-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate has a molecular weight of 316.30 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-fluoro-3-methyl-3-(2H-triazol-4-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylate is sourced from PubChem (CID 170741277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).