4-(3-chloro-4-methylphenyl)-3-(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole

C24H21Cl2N3OS — CID 2556872

IUPAC4-(3-chloro-4-methylphenyl)-3-(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole
SMILESCOc1ccc(CCSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C24H21Cl2N3OS/c1-16-3-10-20(15-22(16)26)29-23(18-6-8-19(25)9-7-18)27-28-24(29)31-14-13-17-4-11-21(30-2)12-5-17/h3-12,15H,13-14H2,1-2H3
InChIKeySSVPZITUNRXHGA-UHFFFAOYSA-N
MW470.43 g/mol
LogP6.89
Rot. Bonds7

About 4-(3-chloro-4-methylphenyl)-3-(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole

4-(3-chloro-4-methylphenyl)-3-(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole (PubChem CID 2556872) has the molecular formula C24H21Cl2N3OS and a molecular weight of 470.43 g/mol. Its IUPAC name is 4-(3-chloro-4-methylphenyl)-3-(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-(3-chloro-4-methylphenyl)-3-(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole
PubChem CID2556872
Molecular FormulaC24H21Cl2N3OS
Molecular Weight470.43 g/mol
Exact Mass469.08
IUPAC Name4-(3-chloro-4-methylphenyl)-3-(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole
SMILESCOc1ccc(CCSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C24H21Cl2N3OS/c1-16-3-10-20(15-22(16)26)29-23(18-6-8-19(25)9-7-18)27-28-24(29)31-14-13-17-4-11-21(30-2)12-5-17/h3-12,15H,13-14H2,1-2H3
InChIKeySSVPZITUNRXHGA-UHFFFAOYSA-N
XLogP6.89
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.43
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 26482209
2-[[5-(4-chlorophenyl)-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 126101050
4-[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzene-1,2-diol
CID 68927266
3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 2662526
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 3896541
2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 980512
3,4-bis(4-chlorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126107211
2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 2518742
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 112782694
1-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2047966
6-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 41479628
3-[(2,6-dichlorophenyl)methylsulfanyl]-4,5-bis(4-methoxyphenyl)-1,2,4-triazole
CID 2042822

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methylphenyl)-3-(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-(3-chloro-4-methylphenyl)-3-(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole (CID 2556872) is 4-(3-chloro-4-methylphenyl)-3-(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-(3-chloro-4-methylphenyl)-3-(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-(3-chloro-4-methylphenyl)-3-(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole is COc1ccc(CCSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of 4-(3-chloro-4-methylphenyl)-3-(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole?
The InChIKey is SSVPZITUNRXHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3OS/c1-16-3-10-20(15-22(16)26)29-23(18-6-8-19(25)9-7-18)27-28-24(29)31-14-13-17-4-11-21(30-2)12-5-17/h3-12,15H,13-14H2,1-2H3.
What are the key properties of 4-(3-chloro-4-methylphenyl)-3-(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole?
4-(3-chloro-4-methylphenyl)-3-(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole has a molecular weight of 470.43 g/mol, XLogP of 6.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methylphenyl)-3-(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 2556872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).