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

C27H22ClN3O — CID 27014026

IUPAC(3R)-3-(4-chlorophenyl)-4-(4-methoxyphenyl)-2,5-diphenyl-3H-1,2,4-triazole
SMILESCOc1ccc(N2C(c3ccccc3)=NN(c3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H22ClN3O/c1-32-25-18-16-23(17-19-25)30-26(20-8-4-2-5-9-20)29-31(24-10-6-3-7-11-24)27(30)21-12-14-22(28)15-13-21/h2-19,27H,1H3/t27-/m1/s1
InChIKeyPBHLZEKBOQMWPC-HHHXNRCGSA-N
MW439.95 g/mol
LogP6.74
Rot. Bonds5

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

(3R)-3-(4-chlorophenyl)-4-(4-methoxyphenyl)-2,5-diphenyl-3H-1,2,4-triazole (PubChem CID 27014026) has the molecular formula C27H22ClN3O and a molecular weight of 439.95 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-4-(4-methoxyphenyl)-2,5-diphenyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-4-(4-methoxyphenyl)-2,5-diphenyl-3H-1,2,4-triazole
PubChem CID27014026
Molecular FormulaC27H22ClN3O
Molecular Weight439.95 g/mol
Exact Mass439.15
IUPAC Name(3R)-3-(4-chlorophenyl)-4-(4-methoxyphenyl)-2,5-diphenyl-3H-1,2,4-triazole
SMILESCOc1ccc(N2C(c3ccccc3)=NN(c3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H22ClN3O/c1-32-25-18-16-23(17-19-25)30-26(20-8-4-2-5-9-20)29-31(24-10-6-3-7-11-24)27(30)21-12-14-22(28)15-13-21/h2-19,27H,1H3/t27-/m1/s1
InChIKeyPBHLZEKBOQMWPC-HHHXNRCGSA-N
XLogP6.74
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.95
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-4-(4-methoxyphenyl)-2,5-diphenyl-3H-1,2,4-triazole?
The IUPAC name of (3R)-3-(4-chlorophenyl)-4-(4-methoxyphenyl)-2,5-diphenyl-3H-1,2,4-triazole (CID 27014026) is (3R)-3-(4-chlorophenyl)-4-(4-methoxyphenyl)-2,5-diphenyl-3H-1,2,4-triazole.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-4-(4-methoxyphenyl)-2,5-diphenyl-3H-1,2,4-triazole?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-4-(4-methoxyphenyl)-2,5-diphenyl-3H-1,2,4-triazole is COc1ccc(N2C(c3ccccc3)=NN(c3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-4-(4-methoxyphenyl)-2,5-diphenyl-3H-1,2,4-triazole?
The InChIKey is PBHLZEKBOQMWPC-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H22ClN3O/c1-32-25-18-16-23(17-19-25)30-26(20-8-4-2-5-9-20)29-31(24-10-6-3-7-11-24)27(30)21-12-14-22(28)15-13-21/h2-19,27H,1H3/t27-/m1/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-4-(4-methoxyphenyl)-2,5-diphenyl-3H-1,2,4-triazole?
(3R)-3-(4-chlorophenyl)-4-(4-methoxyphenyl)-2,5-diphenyl-3H-1,2,4-triazole has a molecular weight of 439.95 g/mol, XLogP of 6.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-4-(4-methoxyphenyl)-2,5-diphenyl-3H-1,2,4-triazole is sourced from PubChem (CID 27014026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).