11-(5-ethyl-1H-1,2,4-triazol-3-yl)-5-(4-fluorophenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C20H16FN7O — CID 25252096

IUPAC11-(5-ethyl-1H-1,2,4-triazol-3-yl)-5-(4-fluorophenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nc(-n2ccc3c(cnc4c(-c5ccc(F)cc5)c(C)nn43)c2=O)n[nH]1
InChIInChI=1S/C20H16FN7O/c1-3-16-23-20(25-24-16)27-9-8-15-14(19(27)29)10-22-18-17(11(2)26-28(15)18)12-4-6-13(21)7-5-12/h4-10H,3H2,1-2H3,(H,23,24,25)
InChIKeyNNGLIBMDCBZIAV-UHFFFAOYSA-N
MW389.39 g/mol
LogP2.83
Rot. Bonds3

About 11-(5-ethyl-1H-1,2,4-triazol-3-yl)-5-(4-fluorophenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-(5-ethyl-1H-1,2,4-triazol-3-yl)-5-(4-fluorophenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 25252096) has the molecular formula C20H16FN7O and a molecular weight of 389.39 g/mol. Its IUPAC name is 11-(5-ethyl-1H-1,2,4-triazol-3-yl)-5-(4-fluorophenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-(5-ethyl-1H-1,2,4-triazol-3-yl)-5-(4-fluorophenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID25252096
Molecular FormulaC20H16FN7O
Molecular Weight389.39 g/mol
Exact Mass389.14
IUPAC Name11-(5-ethyl-1H-1,2,4-triazol-3-yl)-5-(4-fluorophenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nc(-n2ccc3c(cnc4c(-c5ccc(F)cc5)c(C)nn43)c2=O)n[nH]1
InChIInChI=1S/C20H16FN7O/c1-3-16-23-20(25-24-16)27-9-8-15-14(19(27)29)10-22-18-17(11(2)26-28(15)18)12-4-6-13(21)7-5-12/h4-10H,3H2,1-2H3,(H,23,24,25)
InChIKeyNNGLIBMDCBZIAV-UHFFFAOYSA-N
XLogP2.83
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 11-(5-ethyl-1H-1,2,4-triazol-3-yl)-5-(4-fluorophenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(5-ethyl-1H-1,2,4-triazol-3-yl)-5-(4-fluorophenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-(5-ethyl-1H-1,2,4-triazol-3-yl)-5-(4-fluorophenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 25252096) is 11-(5-ethyl-1H-1,2,4-triazol-3-yl)-5-(4-fluorophenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-(5-ethyl-1H-1,2,4-triazol-3-yl)-5-(4-fluorophenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-(5-ethyl-1H-1,2,4-triazol-3-yl)-5-(4-fluorophenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CCc1nc(-n2ccc3c(cnc4c(-c5ccc(F)cc5)c(C)nn43)c2=O)n[nH]1.
What is the InChIKey of 11-(5-ethyl-1H-1,2,4-triazol-3-yl)-5-(4-fluorophenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is NNGLIBMDCBZIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN7O/c1-3-16-23-20(25-24-16)27-9-8-15-14(19(27)29)10-22-18-17(11(2)26-28(15)18)12-4-6-13(21)7-5-12/h4-10H,3H2,1-2H3,(H,23,24,25).
What are the key properties of 11-(5-ethyl-1H-1,2,4-triazol-3-yl)-5-(4-fluorophenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-(5-ethyl-1H-1,2,4-triazol-3-yl)-5-(4-fluorophenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 389.39 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(5-ethyl-1H-1,2,4-triazol-3-yl)-5-(4-fluorophenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 25252096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).