8-(4-chlorophenyl)-5-ethyl-11-(1H-1,2,4-triazol-5-yl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one

C18H13ClN8O — CID 43864955

IUPAC8-(4-chlorophenyl)-5-ethyl-11-(1H-1,2,4-triazol-5-yl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one
SMILESCCc1nc2nc3ccn(-c4ncn[nH]4)c(=O)c3c(-c3ccc(Cl)cc3)n2n1
InChIInChI=1S/C18H13ClN8O/c1-2-13-23-18-22-12-7-8-26(17-20-9-21-24-17)16(28)14(12)15(27(18)25-13)10-3-5-11(19)6-4-10/h3-9H,2H2,1H3,(H,20,21,24)
InChIKeyBUDCTLCRTQCADA-UHFFFAOYSA-N
MW392.81 g/mol
LogP2.43
Rot. Bonds3

About 8-(4-chlorophenyl)-5-ethyl-11-(1H-1,2,4-triazol-5-yl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one

8-(4-chlorophenyl)-5-ethyl-11-(1H-1,2,4-triazol-5-yl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one (PubChem CID 43864955) has the molecular formula C18H13ClN8O and a molecular weight of 392.81 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-5-ethyl-11-(1H-1,2,4-triazol-5-yl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one.

Molecular Properties

Compound Name8-(4-chlorophenyl)-5-ethyl-11-(1H-1,2,4-triazol-5-yl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one
PubChem CID43864955
Molecular FormulaC18H13ClN8O
Molecular Weight392.81 g/mol
Exact Mass392.09
IUPAC Name8-(4-chlorophenyl)-5-ethyl-11-(1H-1,2,4-triazol-5-yl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one
SMILESCCc1nc2nc3ccn(-c4ncn[nH]4)c(=O)c3c(-c3ccc(Cl)cc3)n2n1
InChIInChI=1S/C18H13ClN8O/c1-2-13-23-18-22-12-7-8-26(17-20-9-21-24-17)16(28)14(12)15(27(18)25-13)10-3-5-11(19)6-4-10/h3-9H,2H2,1H3,(H,20,21,24)
InChIKeyBUDCTLCRTQCADA-UHFFFAOYSA-N
XLogP2.43
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.81
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-(4-chlorophenyl)-5-ethyl-11-(1H-1,2,4-triazol-5-yl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-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 8-(4-chlorophenyl)-5-ethyl-11-(1H-1,2,4-triazol-5-yl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one?
The IUPAC name of 8-(4-chlorophenyl)-5-ethyl-11-(1H-1,2,4-triazol-5-yl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one (CID 43864955) is 8-(4-chlorophenyl)-5-ethyl-11-(1H-1,2,4-triazol-5-yl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one.
What is the SMILES notation for 8-(4-chlorophenyl)-5-ethyl-11-(1H-1,2,4-triazol-5-yl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one?
The canonical SMILES for 8-(4-chlorophenyl)-5-ethyl-11-(1H-1,2,4-triazol-5-yl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one is CCc1nc2nc3ccn(-c4ncn[nH]4)c(=O)c3c(-c3ccc(Cl)cc3)n2n1.
What is the InChIKey of 8-(4-chlorophenyl)-5-ethyl-11-(1H-1,2,4-triazol-5-yl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one?
The InChIKey is BUDCTLCRTQCADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN8O/c1-2-13-23-18-22-12-7-8-26(17-20-9-21-24-17)16(28)14(12)15(27(18)25-13)10-3-5-11(19)6-4-10/h3-9H,2H2,1H3,(H,20,21,24).
What are the key properties of 8-(4-chlorophenyl)-5-ethyl-11-(1H-1,2,4-triazol-5-yl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one?
8-(4-chlorophenyl)-5-ethyl-11-(1H-1,2,4-triazol-5-yl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one has a molecular weight of 392.81 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-5-ethyl-11-(1H-1,2,4-triazol-5-yl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one is sourced from PubChem (CID 43864955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).