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

C26H19ClN4O2 — CID 27153755

IUPAC(3R)-4-(4-chlorophenyl)-3-(4-nitrophenyl)-2,5-diphenyl-3H-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc([C@H]2N(c3ccccc3)N=C(c3ccccc3)N2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H19ClN4O2/c27-21-13-17-22(18-14-21)29-25(19-7-3-1-4-8-19)28-30(23-9-5-2-6-10-23)26(29)20-11-15-24(16-12-20)31(32)33/h1-18,26H/t26-/m1/s1
InChIKeyTWXFHGWLUBQADO-AREMUKBSSA-N
MW454.92 g/mol
LogP6.64
Rot. Bonds5

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

(3R)-4-(4-chlorophenyl)-3-(4-nitrophenyl)-2,5-diphenyl-3H-1,2,4-triazole (PubChem CID 27153755) has the molecular formula C26H19ClN4O2 and a molecular weight of 454.92 g/mol. Its IUPAC name is (3R)-4-(4-chlorophenyl)-3-(4-nitrophenyl)-2,5-diphenyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name(3R)-4-(4-chlorophenyl)-3-(4-nitrophenyl)-2,5-diphenyl-3H-1,2,4-triazole
PubChem CID27153755
Molecular FormulaC26H19ClN4O2
Molecular Weight454.92 g/mol
Exact Mass454.12
IUPAC Name(3R)-4-(4-chlorophenyl)-3-(4-nitrophenyl)-2,5-diphenyl-3H-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc([C@H]2N(c3ccccc3)N=C(c3ccccc3)N2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H19ClN4O2/c27-21-13-17-22(18-14-21)29-25(19-7-3-1-4-8-19)28-30(23-9-5-2-6-10-23)26(29)20-11-15-24(16-12-20)31(32)33/h1-18,26H/t26-/m1/s1
InChIKeyTWXFHGWLUBQADO-AREMUKBSSA-N
XLogP6.64
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.92
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-5-methyl-2-(4-nitrobenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3820090
6-(4-Nitrophenyl)-2,4-diphenylverdazyl
CID 3082339
(8aR)-6-(4-methylphenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine
CID 14868169
CID 177506712
CID 177506712
2-(4-methylphenyl)-6-(4-nitrophenyl)-4-phenyl-3H-1,2,4,5-tetrazin-2-ium
CID 376160
2-(4-chlorophenyl)-6-nitro-4-benzyl-3H,5H-1,2,4-triazine
CID 562678
3-(4-chlorophenyl)-1-(4-nitrophenyl)-8aH-[1,2,4]triazolo[4,3-a]pyrimidine
CID 101670212
4-(4-chlorophenyl)-3-methoxy-2,5-diphenyl-3H-1,2,4-triazole
CID 68927528
1-[1-(4-Nitrophenyl)ethyl]-2,4,6-triphenyl-1,2,4,5-tetrazin-3-one
CID 163286136
2,4,5-tris(4-chlorophenyl)-3H-1,2,4-triazole
CID 174720485
6-(4-nitrophenyl)-2,4-diphenyl-3H-1,2,4,5-tetrazin-2-ium
CID 3401799
4-(4-Chlorophenyl)-5-(4-nitrophenyl)-1,3-diphenyl-1,2,4-triazoline
CID 4179142

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4-chlorophenyl)-3-(4-nitrophenyl)-2,5-diphenyl-3H-1,2,4-triazole?
The IUPAC name of (3R)-4-(4-chlorophenyl)-3-(4-nitrophenyl)-2,5-diphenyl-3H-1,2,4-triazole (CID 27153755) is (3R)-4-(4-chlorophenyl)-3-(4-nitrophenyl)-2,5-diphenyl-3H-1,2,4-triazole.
What is the SMILES notation for (3R)-4-(4-chlorophenyl)-3-(4-nitrophenyl)-2,5-diphenyl-3H-1,2,4-triazole?
The canonical SMILES for (3R)-4-(4-chlorophenyl)-3-(4-nitrophenyl)-2,5-diphenyl-3H-1,2,4-triazole is O=[N+]([O-])c1ccc([C@H]2N(c3ccccc3)N=C(c3ccccc3)N2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (3R)-4-(4-chlorophenyl)-3-(4-nitrophenyl)-2,5-diphenyl-3H-1,2,4-triazole?
The InChIKey is TWXFHGWLUBQADO-AREMUKBSSA-N. The full InChI is InChI=1S/C26H19ClN4O2/c27-21-13-17-22(18-14-21)29-25(19-7-3-1-4-8-19)28-30(23-9-5-2-6-10-23)26(29)20-11-15-24(16-12-20)31(32)33/h1-18,26H/t26-/m1/s1.
What are the key properties of (3R)-4-(4-chlorophenyl)-3-(4-nitrophenyl)-2,5-diphenyl-3H-1,2,4-triazole?
(3R)-4-(4-chlorophenyl)-3-(4-nitrophenyl)-2,5-diphenyl-3H-1,2,4-triazole has a molecular weight of 454.92 g/mol, XLogP of 6.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(4-chlorophenyl)-3-(4-nitrophenyl)-2,5-diphenyl-3H-1,2,4-triazole is sourced from PubChem (CID 27153755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).