2-(4-chlorophenyl)-3-(5-methyl-2-phenyltriazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one

C25H19ClN6O2 — CID 11408811

IUPAC2-(4-chlorophenyl)-3-(5-methyl-2-phenyltriazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESCc1nn(-c2ccccc2)nc1C(=O)N1CCN2C(=O)c3ccncc3C21c1ccc(Cl)cc1
InChIInChI=1S/C25H19ClN6O2/c1-16-22(29-32(28-16)19-5-3-2-4-6-19)24(34)31-14-13-30-23(33)20-11-12-27-15-21(20)25(30,31)17-7-9-18(26)10-8-17/h2-12,15H,13-14H2,1H3
InChIKeyWRZWABDKVVRTKU-UHFFFAOYSA-N
MW470.92 g/mol
LogP3.44
Rot. Bonds3

About 2-(4-chlorophenyl)-3-(5-methyl-2-phenyltriazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one

2-(4-chlorophenyl)-3-(5-methyl-2-phenyltriazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (PubChem CID 11408811) has the molecular formula C25H19ClN6O2 and a molecular weight of 470.92 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(5-methyl-2-phenyltriazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(5-methyl-2-phenyltriazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
PubChem CID11408811
Molecular FormulaC25H19ClN6O2
Molecular Weight470.92 g/mol
Exact Mass470.13
IUPAC Name2-(4-chlorophenyl)-3-(5-methyl-2-phenyltriazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESCc1nn(-c2ccccc2)nc1C(=O)N1CCN2C(=O)c3ccncc3C21c1ccc(Cl)cc1
InChIInChI=1S/C25H19ClN6O2/c1-16-22(29-32(28-16)19-5-3-2-4-6-19)24(34)31-14-13-30-23(33)20-11-12-27-15-21(20)25(30,31)17-7-9-18(26)10-8-17/h2-12,15H,13-14H2,1H3
InChIKeyWRZWABDKVVRTKU-UHFFFAOYSA-N
XLogP3.44
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.92
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4-chlorophenyl)-3-(5-methyl-2-phenyltriazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(5-methyl-2-phenyltriazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The IUPAC name of 2-(4-chlorophenyl)-3-(5-methyl-2-phenyltriazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (CID 11408811) is 2-(4-chlorophenyl)-3-(5-methyl-2-phenyltriazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(5-methyl-2-phenyltriazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-(5-methyl-2-phenyltriazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is Cc1nn(-c2ccccc2)nc1C(=O)N1CCN2C(=O)c3ccncc3C21c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(5-methyl-2-phenyltriazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The InChIKey is WRZWABDKVVRTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN6O2/c1-16-22(29-32(28-16)19-5-3-2-4-6-19)24(34)31-14-13-30-23(33)20-11-12-27-15-21(20)25(30,31)17-7-9-18(26)10-8-17/h2-12,15H,13-14H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-3-(5-methyl-2-phenyltriazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
2-(4-chlorophenyl)-3-(5-methyl-2-phenyltriazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one has a molecular weight of 470.92 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(5-methyl-2-phenyltriazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is sourced from PubChem (CID 11408811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).