3-cyclohexyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole

C22H23Cl2N3OS — CID 24718780

IUPAC3-cyclohexyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole
SMILESCOc1ccc(-n2c(SCc3ccc(Cl)c(Cl)c3)nnc2C2CCCCC2)cc1
InChIInChI=1S/C22H23Cl2N3OS/c1-28-18-10-8-17(9-11-18)27-21(16-5-3-2-4-6-16)25-26-22(27)29-14-15-7-12-19(23)20(24)13-15/h7-13,16H,2-6,14H2,1H3
InChIKeySSUGXZWFAAYLSI-UHFFFAOYSA-N
MW448.42 g/mol
LogP6.92
Rot. Bonds6

About 3-cyclohexyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole

3-cyclohexyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole (PubChem CID 24718780) has the molecular formula C22H23Cl2N3OS and a molecular weight of 448.42 g/mol. Its IUPAC name is 3-cyclohexyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclohexyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole
PubChem CID24718780
Molecular FormulaC22H23Cl2N3OS
Molecular Weight448.42 g/mol
Exact Mass447.09
IUPAC Name3-cyclohexyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole
SMILESCOc1ccc(-n2c(SCc3ccc(Cl)c(Cl)c3)nnc2C2CCCCC2)cc1
InChIInChI=1S/C22H23Cl2N3OS/c1-28-18-10-8-17(9-11-18)27-21(16-5-3-2-4-6-16)25-26-22(27)29-14-15-7-12-19(23)20(24)13-15/h7-13,16H,2-6,14H2,1H3
InChIKeySSUGXZWFAAYLSI-UHFFFAOYSA-N
XLogP6.92
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.42
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzylsulfanyl-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799246
3-[(4-chlorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole
CID 2046639
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazole
CID 2047556
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799257
4-cyclohexyl-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
CID 21373738
3-[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 42798446
3-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazole
CID 865214
N-benzyl-2-[[5-cyclohexyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 1445645
2-[[5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 42799260
3-cyclohexyl-5-[(3,4-dimethylphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 42798476
methyl (2S)-2-[[5-cyclohexyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7212161
3-[(3-chlorophenyl)methylsulfanyl]-5-cyclohexyl-1,2,4-triazol-4-amine
CID 7710477

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole?
The IUPAC name of 3-cyclohexyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole (CID 24718780) is 3-cyclohexyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-cyclohexyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 3-cyclohexyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole is COc1ccc(-n2c(SCc3ccc(Cl)c(Cl)c3)nnc2C2CCCCC2)cc1.
What is the InChIKey of 3-cyclohexyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole?
The InChIKey is SSUGXZWFAAYLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3OS/c1-28-18-10-8-17(9-11-18)27-21(16-5-3-2-4-6-16)25-26-22(27)29-14-15-7-12-19(23)20(24)13-15/h7-13,16H,2-6,14H2,1H3.
What are the key properties of 3-cyclohexyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole?
3-cyclohexyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole has a molecular weight of 448.42 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 24718780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).