4-cyclohexyl-3-[[4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-methyl-1,2,4-triazole

C26H36N6S2 — CID 16516707

About 4-cyclohexyl-3-[[4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-methyl-1,2,4-triazole

4-cyclohexyl-3-[[4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-methyl-1,2,4-triazole (PubChem CID 16516707) has the molecular formula C26H36N6S2 and a molecular weight of 496.75 g/mol. Its IUPAC name is 4-cyclohexyl-3-[[4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-methyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 4-cyclohexyl-3-[[4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-methyl-1,2,4-triazole
• PubChem CID: 16516707
• Molecular Formula: C26H36N6S2
• Molecular Weight: 496.75 g/mol
• Exact Mass: 496.24
• IUPAC Name: 4-cyclohexyl-3-[[4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-methyl-1,2,4-triazole
• SMILES: Cc1nnc(SCc2ccc(CSc3nnc(C)n3C3CCCCC3)cc2)n1C1CCCCC1
• InChI: InChI=1S/C26H36N6S2/c1-19-27-29-25(31(19)23-9-5-3-6-10-23)33-17-21-13-15-22(16-14-21)18-34-26-30-28-20(2)32(26)24-11-7-4-8-12-24/h13-16,23-24H,3-12,17-18H2,1-2H3
• InChIKey: VVNIUXDTYGHBPH-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 61.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.75
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-[[4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-methyl-1,2,4-triazole?

The IUPAC name of 4-cyclohexyl-3-[[4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-methyl-1,2,4-triazole (CID 16516707) is 4-cyclohexyl-3-[[4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-methyl-1,2,4-triazole.

What is the SMILES notation for 4-cyclohexyl-3-[[4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-methyl-1,2,4-triazole?

The canonical SMILES for 4-cyclohexyl-3-[[4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-methyl-1,2,4-triazole is Cc1nnc(SCc2ccc(CSc3nnc(C)n3C3CCCCC3)cc2)n1C1CCCCC1.

What is the InChIKey of 4-cyclohexyl-3-[[4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-methyl-1,2,4-triazole?

The InChIKey is VVNIUXDTYGHBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6S2/c1-19-27-29-25(31(19)23-9-5-3-6-10-23)33-17-21-13-15-22(16-14-21)18-34-26-30-28-20(2)32(26)24-11-7-4-8-12-24/h13-16,23-24H,3-12,17-18H2,1-2H3.

What are the key properties of 4-cyclohexyl-3-[[4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-methyl-1,2,4-triazole?

4-cyclohexyl-3-[[4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-methyl-1,2,4-triazole has a molecular weight of 496.75 g/mol, XLogP of 7.08, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclohexyl-3-[[4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-methyl-1,2,4-triazole is sourced from PubChem (CID 16516707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).