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

C14H12N6O2 — CID 91632425

IUPAC5-(1H-1,2,4-triazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=C(c1ncn[nH]1)N1CCc2nc3ccccn3c(=O)c2C1
InChIInChI=1S/C14H12N6O2/c21-13-9-7-19(14(22)12-15-8-16-18-12)6-4-10(9)17-11-3-1-2-5-20(11)13/h1-3,5,8H,4,6-7H2,(H,15,16,18)
InChIKeyUSTWUXPFQWXYSB-UHFFFAOYSA-N
MW296.29 g/mol
LogP0.01
Rot. Bonds1

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

5-(1H-1,2,4-triazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 91632425) has the molecular formula C14H12N6O2 and a molecular weight of 296.29 g/mol. Its IUPAC name is 5-(1H-1,2,4-triazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name5-(1H-1,2,4-triazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID91632425
Molecular FormulaC14H12N6O2
Molecular Weight296.29 g/mol
Exact Mass296.10
IUPAC Name5-(1H-1,2,4-triazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=C(c1ncn[nH]1)N1CCc2nc3ccccn3c(=O)c2C1
InChIInChI=1S/C14H12N6O2/c21-13-9-7-19(14(22)12-15-8-16-18-12)6-4-10(9)17-11-3-1-2-5-20(11)13/h1-3,5,8H,4,6-7H2,(H,15,16,18)
InChIKeyUSTWUXPFQWXYSB-UHFFFAOYSA-N
XLogP0.01
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1H-1,2,4-triazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 5-(1H-1,2,4-triazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 91632425) is 5-(1H-1,2,4-triazole-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 5-(1H-1,2,4-triazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 5-(1H-1,2,4-triazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is O=C(c1ncn[nH]1)N1CCc2nc3ccccn3c(=O)c2C1.
What is the InChIKey of 5-(1H-1,2,4-triazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is USTWUXPFQWXYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O2/c21-13-9-7-19(14(22)12-15-8-16-18-12)6-4-10(9)17-11-3-1-2-5-20(11)13/h1-3,5,8H,4,6-7H2,(H,15,16,18).
What are the key properties of 5-(1H-1,2,4-triazole-5-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
5-(1H-1,2,4-triazole-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 296.29 g/mol, XLogP of 0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-1,2,4-triazole-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 91632425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).