13-fluoro-5-(4-methylthiadiazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C15H12FN5O2S — CID 91632560

IUPAC13-fluoro-5-(4-methylthiadiazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESCc1nnsc1C(=O)N1CCc2nc3ccc(F)cn3c(=O)c2C1
InChIInChI=1S/C15H12FN5O2S/c1-8-13(24-19-18-8)15(23)20-5-4-11-10(7-20)14(22)21-6-9(16)2-3-12(21)17-11/h2-3,6H,4-5,7H2,1H3
InChIKeyZEVVKMPKVPDFGF-UHFFFAOYSA-N
MW345.36 g/mol
LogP1.19
Rot. Bonds1

About 13-fluoro-5-(4-methylthiadiazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

13-fluoro-5-(4-methylthiadiazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 91632560) has the molecular formula C15H12FN5O2S and a molecular weight of 345.36 g/mol. Its IUPAC name is 13-fluoro-5-(4-methylthiadiazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name13-fluoro-5-(4-methylthiadiazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID91632560
Molecular FormulaC15H12FN5O2S
Molecular Weight345.36 g/mol
Exact Mass345.07
IUPAC Name13-fluoro-5-(4-methylthiadiazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESCc1nnsc1C(=O)N1CCc2nc3ccc(F)cn3c(=O)c2C1
InChIInChI=1S/C15H12FN5O2S/c1-8-13(24-19-18-8)15(23)20-5-4-11-10(7-20)14(22)21-6-9(16)2-3-12(21)17-11/h2-3,6H,4-5,7H2,1H3
InChIKeyZEVVKMPKVPDFGF-UHFFFAOYSA-N
XLogP1.19
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 13-fluoro-5-(4-methylthiadiazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-fluoro-5-(4-methylthiadiazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 13-fluoro-5-(4-methylthiadiazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 91632560) is 13-fluoro-5-(4-methylthiadiazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.
What is the SMILES notation for 13-fluoro-5-(4-methylthiadiazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 13-fluoro-5-(4-methylthiadiazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is Cc1nnsc1C(=O)N1CCc2nc3ccc(F)cn3c(=O)c2C1.
What is the InChIKey of 13-fluoro-5-(4-methylthiadiazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is ZEVVKMPKVPDFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN5O2S/c1-8-13(24-19-18-8)15(23)20-5-4-11-10(7-20)14(22)21-6-9(16)2-3-12(21)17-11/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 13-fluoro-5-(4-methylthiadiazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
13-fluoro-5-(4-methylthiadiazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 345.36 g/mol, XLogP of 1.19, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-fluoro-5-(4-methylthiadiazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 91632560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).