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

C18H13ClN8O2 — CID 43864929

IUPAC8-(4-chlorophenyl)-11-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one
SMILESCOCc1nc(-n2ccc3nc4ncnn4c(-c4ccc(Cl)cc4)c3c2=O)n[nH]1
InChIInChI=1S/C18H13ClN8O2/c1-29-8-13-23-18(25-24-13)26-7-6-12-14(16(26)28)15(10-2-4-11(19)5-3-10)27-17(22-12)20-9-21-27/h2-7,9H,8H2,1H3,(H,23,24,25)
InChIKeyHBUOVHAOTIZGQS-UHFFFAOYSA-N
MW408.81 g/mol
LogP2.01
Rot. Bonds4

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

8-(4-chlorophenyl)-11-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one (PubChem CID 43864929) has the molecular formula C18H13ClN8O2 and a molecular weight of 408.81 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-11-[5-(methoxymethyl)-1H-1,2,4-triazol-3-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)-11-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one
PubChem CID43864929
Molecular FormulaC18H13ClN8O2
Molecular Weight408.81 g/mol
Exact Mass408.08
IUPAC Name8-(4-chlorophenyl)-11-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one
SMILESCOCc1nc(-n2ccc3nc4ncnn4c(-c4ccc(Cl)cc4)c3c2=O)n[nH]1
InChIInChI=1S/C18H13ClN8O2/c1-29-8-13-23-18(25-24-13)26-7-6-12-14(16(26)28)15(10-2-4-11(19)5-3-10)27-17(22-12)20-9-21-27/h2-7,9H,8H2,1H3,(H,23,24,25)
InChIKeyHBUOVHAOTIZGQS-UHFFFAOYSA-N
XLogP2.01
TPSA115.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.81
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-(4-chlorophenyl)-11-[5-(methoxymethyl)-1H-1,2,4-triazol-3-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)-11-[5-(methoxymethyl)-1H-1,2,4-triazol-3-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)-11-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one (CID 43864929) is 8-(4-chlorophenyl)-11-[5-(methoxymethyl)-1H-1,2,4-triazol-3-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)-11-[5-(methoxymethyl)-1H-1,2,4-triazol-3-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)-11-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one is COCc1nc(-n2ccc3nc4ncnn4c(-c4ccc(Cl)cc4)c3c2=O)n[nH]1.
What is the InChIKey of 8-(4-chlorophenyl)-11-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one?
The InChIKey is HBUOVHAOTIZGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN8O2/c1-29-8-13-23-18(25-24-13)26-7-6-12-14(16(26)28)15(10-2-4-11(19)5-3-10)27-17(22-12)20-9-21-27/h2-7,9H,8H2,1H3,(H,23,24,25).
What are the key properties of 8-(4-chlorophenyl)-11-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one?
8-(4-chlorophenyl)-11-[5-(methoxymethyl)-1H-1,2,4-triazol-3-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 408.81 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-11-[5-(methoxymethyl)-1H-1,2,4-triazol-3-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 43864929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).