3,5-bis(4-chlorophenyl)-4-cyclohexyl-2-(4-methylphenyl)sulfonyl-3H-1,2,4-triazole

C27H27Cl2N3O2S — CID 135063237

IUPAC3,5-bis(4-chlorophenyl)-4-cyclohexyl-2-(4-methylphenyl)sulfonyl-3H-1,2,4-triazole
SMILESCc1ccc(S(=O)(=O)N2N=C(c3ccc(Cl)cc3)N(C3CCCCC3)C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H27Cl2N3O2S/c1-19-7-17-25(18-8-19)35(33,34)32-27(21-11-15-23(29)16-12-21)31(24-5-3-2-4-6-24)26(30-32)20-9-13-22(28)14-10-20/h7-18,24,27H,2-6H2,1H3
InChIKeyVBOSWYCMEQQXIM-UHFFFAOYSA-N
MW528.51 g/mol
LogP7.00
Rot. Bonds5

About 3,5-bis(4-chlorophenyl)-4-cyclohexyl-2-(4-methylphenyl)sulfonyl-3H-1,2,4-triazole

3,5-bis(4-chlorophenyl)-4-cyclohexyl-2-(4-methylphenyl)sulfonyl-3H-1,2,4-triazole (PubChem CID 135063237) has the molecular formula C27H27Cl2N3O2S and a molecular weight of 528.51 g/mol. Its IUPAC name is 3,5-bis(4-chlorophenyl)-4-cyclohexyl-2-(4-methylphenyl)sulfonyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name3,5-bis(4-chlorophenyl)-4-cyclohexyl-2-(4-methylphenyl)sulfonyl-3H-1,2,4-triazole
PubChem CID135063237
Molecular FormulaC27H27Cl2N3O2S
Molecular Weight528.51 g/mol
Exact Mass527.12
IUPAC Name3,5-bis(4-chlorophenyl)-4-cyclohexyl-2-(4-methylphenyl)sulfonyl-3H-1,2,4-triazole
SMILESCc1ccc(S(=O)(=O)N2N=C(c3ccc(Cl)cc3)N(C3CCCCC3)C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H27Cl2N3O2S/c1-19-7-17-25(18-8-19)35(33,34)32-27(21-11-15-23(29)16-12-21)31(24-5-3-2-4-6-24)26(30-32)20-9-13-22(28)14-10-20/h7-18,24,27H,2-6H2,1H3
InChIKeyVBOSWYCMEQQXIM-UHFFFAOYSA-N
XLogP7.00
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.51
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 78141035
5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydropyrazole
CID 11841107
2-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-4,5-dihydroimidazole
CID 134951056
2-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyridin-4-one
CID 11689079
(3R)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyloxaziridine
CID 12598044
2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-4,6-diphenyl-4H-pyrimidine
CID 102126195
4-(4-chlorophenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856670
5-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 1456687
(3R)-2-(4-chlorophenyl)sulfonyl-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazole
CID 7407875
6-(4-chlorophenyl)-3-cyclohexyl-4-(4-methylphenyl)-4H-triazine
CID 134916199
2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 2847064
(2R)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 1041495

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-chlorophenyl)-4-cyclohexyl-2-(4-methylphenyl)sulfonyl-3H-1,2,4-triazole?
The IUPAC name of 3,5-bis(4-chlorophenyl)-4-cyclohexyl-2-(4-methylphenyl)sulfonyl-3H-1,2,4-triazole (CID 135063237) is 3,5-bis(4-chlorophenyl)-4-cyclohexyl-2-(4-methylphenyl)sulfonyl-3H-1,2,4-triazole.
What is the SMILES notation for 3,5-bis(4-chlorophenyl)-4-cyclohexyl-2-(4-methylphenyl)sulfonyl-3H-1,2,4-triazole?
The canonical SMILES for 3,5-bis(4-chlorophenyl)-4-cyclohexyl-2-(4-methylphenyl)sulfonyl-3H-1,2,4-triazole is Cc1ccc(S(=O)(=O)N2N=C(c3ccc(Cl)cc3)N(C3CCCCC3)C2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3,5-bis(4-chlorophenyl)-4-cyclohexyl-2-(4-methylphenyl)sulfonyl-3H-1,2,4-triazole?
The InChIKey is VBOSWYCMEQQXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3O2S/c1-19-7-17-25(18-8-19)35(33,34)32-27(21-11-15-23(29)16-12-21)31(24-5-3-2-4-6-24)26(30-32)20-9-13-22(28)14-10-20/h7-18,24,27H,2-6H2,1H3.
What are the key properties of 3,5-bis(4-chlorophenyl)-4-cyclohexyl-2-(4-methylphenyl)sulfonyl-3H-1,2,4-triazole?
3,5-bis(4-chlorophenyl)-4-cyclohexyl-2-(4-methylphenyl)sulfonyl-3H-1,2,4-triazole has a molecular weight of 528.51 g/mol, XLogP of 7.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-chlorophenyl)-4-cyclohexyl-2-(4-methylphenyl)sulfonyl-3H-1,2,4-triazole is sourced from PubChem (CID 135063237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).