4-(4-chlorophenyl)-3-methoxy-2,5-diphenyl-3H-1,2,4-triazole

C21H18ClN3O — CID 68927528

IUPAC4-(4-chlorophenyl)-3-methoxy-2,5-diphenyl-3H-1,2,4-triazole
SMILESCOC1N(c2ccccc2)N=C(c2ccccc2)N1c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClN3O/c1-26-21-24(18-14-12-17(22)13-15-18)20(16-8-4-2-5-9-16)23-25(21)19-10-6-3-7-11-19/h2-15,21H,1H3
InChIKeyCXLKRIRMKWJCCR-UHFFFAOYSA-N
MW363.85 g/mol
LogP4.96
Rot. Bonds4

About 4-(4-chlorophenyl)-3-methoxy-2,5-diphenyl-3H-1,2,4-triazole

4-(4-chlorophenyl)-3-methoxy-2,5-diphenyl-3H-1,2,4-triazole (PubChem CID 68927528) has the molecular formula C21H18ClN3O and a molecular weight of 363.85 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-methoxy-2,5-diphenyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-methoxy-2,5-diphenyl-3H-1,2,4-triazole
PubChem CID68927528
Molecular FormulaC21H18ClN3O
Molecular Weight363.85 g/mol
Exact Mass363.11
IUPAC Name4-(4-chlorophenyl)-3-methoxy-2,5-diphenyl-3H-1,2,4-triazole
SMILESCOC1N(c2ccccc2)N=C(c2ccccc2)N1c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClN3O/c1-26-21-24(18-14-12-17(22)13-15-18)20(16-8-4-2-5-9-16)23-25(21)19-10-6-3-7-11-19/h2-15,21H,1H3
InChIKeyCXLKRIRMKWJCCR-UHFFFAOYSA-N
XLogP4.96
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-methoxy-2,5-diphenyl-3H-1,2,4-triazole?
The IUPAC name of 4-(4-chlorophenyl)-3-methoxy-2,5-diphenyl-3H-1,2,4-triazole (CID 68927528) is 4-(4-chlorophenyl)-3-methoxy-2,5-diphenyl-3H-1,2,4-triazole.
What is the SMILES notation for 4-(4-chlorophenyl)-3-methoxy-2,5-diphenyl-3H-1,2,4-triazole?
The canonical SMILES for 4-(4-chlorophenyl)-3-methoxy-2,5-diphenyl-3H-1,2,4-triazole is COC1N(c2ccccc2)N=C(c2ccccc2)N1c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-methoxy-2,5-diphenyl-3H-1,2,4-triazole?
The InChIKey is CXLKRIRMKWJCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O/c1-26-21-24(18-14-12-17(22)13-15-18)20(16-8-4-2-5-9-16)23-25(21)19-10-6-3-7-11-19/h2-15,21H,1H3.
What are the key properties of 4-(4-chlorophenyl)-3-methoxy-2,5-diphenyl-3H-1,2,4-triazole?
4-(4-chlorophenyl)-3-methoxy-2,5-diphenyl-3H-1,2,4-triazole has a molecular weight of 363.85 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-methoxy-2,5-diphenyl-3H-1,2,4-triazole is sourced from PubChem (CID 68927528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).