3-(9,9-diethylxanthen-2-yl)-4,5-diphenyl-1,5-dihydro-1,2,4-triazole

C31H29N3O — CID 166908632

IUPAC3-(9,9-diethylxanthen-2-yl)-4,5-diphenyl-1,5-dihydro-1,2,4-triazole
SMILESCCC1(CC)c2ccccc2Oc2ccc(C3=NNC(c4ccccc4)N3c3ccccc3)cc21
InChIInChI=1S/C31H29N3O/c1-3-31(4-2)25-17-11-12-18-27(25)35-28-20-19-23(21-26(28)31)30-33-32-29(22-13-7-5-8-14-22)34(30)24-15-9-6-10-16-24/h5-21,29,32H,3-4H2,1-2H3
InChIKeyONWDMTFDEDQHKT-UHFFFAOYSA-N
MW459.59 g/mol
LogP7.37
Rot. Bonds5

About 3-(9,9-diethylxanthen-2-yl)-4,5-diphenyl-1,5-dihydro-1,2,4-triazole

3-(9,9-diethylxanthen-2-yl)-4,5-diphenyl-1,5-dihydro-1,2,4-triazole (PubChem CID 166908632) has the molecular formula C31H29N3O and a molecular weight of 459.59 g/mol. Its IUPAC name is 3-(9,9-diethylxanthen-2-yl)-4,5-diphenyl-1,5-dihydro-1,2,4-triazole.

Molecular Properties

Compound Name3-(9,9-diethylxanthen-2-yl)-4,5-diphenyl-1,5-dihydro-1,2,4-triazole
PubChem CID166908632
Molecular FormulaC31H29N3O
Molecular Weight459.59 g/mol
Exact Mass459.23
IUPAC Name3-(9,9-diethylxanthen-2-yl)-4,5-diphenyl-1,5-dihydro-1,2,4-triazole
SMILESCCC1(CC)c2ccccc2Oc2ccc(C3=NNC(c4ccccc4)N3c3ccccc3)cc21
InChIInChI=1S/C31H29N3O/c1-3-31(4-2)25-17-11-12-18-27(25)35-28-20-19-23(21-26(28)31)30-33-32-29(22-13-7-5-8-14-22)34(30)24-15-9-6-10-16-24/h5-21,29,32H,3-4H2,1-2H3
InChIKeyONWDMTFDEDQHKT-UHFFFAOYSA-N
XLogP7.37
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(9,9-diethylxanthen-2-yl)-4,5-diphenyl-1,5-dihydro-1,2,4-triazole 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 3-(9,9-diethylxanthen-2-yl)-4,5-diphenyl-1,5-dihydro-1,2,4-triazole?
The IUPAC name of 3-(9,9-diethylxanthen-2-yl)-4,5-diphenyl-1,5-dihydro-1,2,4-triazole (CID 166908632) is 3-(9,9-diethylxanthen-2-yl)-4,5-diphenyl-1,5-dihydro-1,2,4-triazole.
What is the SMILES notation for 3-(9,9-diethylxanthen-2-yl)-4,5-diphenyl-1,5-dihydro-1,2,4-triazole?
The canonical SMILES for 3-(9,9-diethylxanthen-2-yl)-4,5-diphenyl-1,5-dihydro-1,2,4-triazole is CCC1(CC)c2ccccc2Oc2ccc(C3=NNC(c4ccccc4)N3c3ccccc3)cc21.
What is the InChIKey of 3-(9,9-diethylxanthen-2-yl)-4,5-diphenyl-1,5-dihydro-1,2,4-triazole?
The InChIKey is ONWDMTFDEDQHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O/c1-3-31(4-2)25-17-11-12-18-27(25)35-28-20-19-23(21-26(28)31)30-33-32-29(22-13-7-5-8-14-22)34(30)24-15-9-6-10-16-24/h5-21,29,32H,3-4H2,1-2H3.
What are the key properties of 3-(9,9-diethylxanthen-2-yl)-4,5-diphenyl-1,5-dihydro-1,2,4-triazole?
3-(9,9-diethylxanthen-2-yl)-4,5-diphenyl-1,5-dihydro-1,2,4-triazole has a molecular weight of 459.59 g/mol, XLogP of 7.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9,9-diethylxanthen-2-yl)-4,5-diphenyl-1,5-dihydro-1,2,4-triazole is sourced from PubChem (CID 166908632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).