3-benzylsulfanyl-5-cyclohexyl-4-(2-methylphenyl)-1,2,4-triazole

C22H25N3S — CID 42798458

IUPAC3-benzylsulfanyl-5-cyclohexyl-4-(2-methylphenyl)-1,2,4-triazole
SMILESCc1ccccc1-n1c(SCc2ccccc2)nnc1C1CCCCC1
InChIInChI=1S/C22H25N3S/c1-17-10-8-9-15-20(17)25-21(19-13-6-3-7-14-19)23-24-22(25)26-16-18-11-4-2-5-12-18/h2,4-5,8-12,15,19H,3,6-7,13-14,16H2,1H3
InChIKeyPNLFTYMMDZAACS-UHFFFAOYSA-N
MW363.53 g/mol
LogP5.92
Rot. Bonds5

About 3-benzylsulfanyl-5-cyclohexyl-4-(2-methylphenyl)-1,2,4-triazole

3-benzylsulfanyl-5-cyclohexyl-4-(2-methylphenyl)-1,2,4-triazole (PubChem CID 42798458) has the molecular formula C22H25N3S and a molecular weight of 363.53 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-cyclohexyl-4-(2-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-5-cyclohexyl-4-(2-methylphenyl)-1,2,4-triazole
PubChem CID42798458
Molecular FormulaC22H25N3S
Molecular Weight363.53 g/mol
Exact Mass363.18
IUPAC Name3-benzylsulfanyl-5-cyclohexyl-4-(2-methylphenyl)-1,2,4-triazole
SMILESCc1ccccc1-n1c(SCc2ccccc2)nnc1C1CCCCC1
InChIInChI=1S/C22H25N3S/c1-17-10-8-9-15-20(17)25-21(19-13-6-3-7-14-19)23-24-22(25)26-16-18-11-4-2-5-12-18/h2,4-5,8-12,15,19H,3,6-7,13-14,16H2,1H3
InChIKeyPNLFTYMMDZAACS-UHFFFAOYSA-N
XLogP5.92
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.53
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclohexyl-5-[(3,4-dimethylphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 42798476
3-benzylsulfanyl-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799246
(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium
CID 7226959
3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 7207739
3-[(3-bromophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 41425745
3,4-bis(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 42798544
4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 27208163
3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 7124095
4-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 955138
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
3-cyclohexyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole
CID 24718780
3-cyclohexyl-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 17303270

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5-cyclohexyl-4-(2-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-5-cyclohexyl-4-(2-methylphenyl)-1,2,4-triazole (CID 42798458) is 3-benzylsulfanyl-5-cyclohexyl-4-(2-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-5-cyclohexyl-4-(2-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-5-cyclohexyl-4-(2-methylphenyl)-1,2,4-triazole is Cc1ccccc1-n1c(SCc2ccccc2)nnc1C1CCCCC1.
What is the InChIKey of 3-benzylsulfanyl-5-cyclohexyl-4-(2-methylphenyl)-1,2,4-triazole?
The InChIKey is PNLFTYMMDZAACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3S/c1-17-10-8-9-15-20(17)25-21(19-13-6-3-7-14-19)23-24-22(25)26-16-18-11-4-2-5-12-18/h2,4-5,8-12,15,19H,3,6-7,13-14,16H2,1H3.
What are the key properties of 3-benzylsulfanyl-5-cyclohexyl-4-(2-methylphenyl)-1,2,4-triazole?
3-benzylsulfanyl-5-cyclohexyl-4-(2-methylphenyl)-1,2,4-triazole has a molecular weight of 363.53 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-cyclohexyl-4-(2-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 42798458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).