4-(4-chlorophenyl)-3-(3-methylphenyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole

C24H20ClN3S — CID 5156896

IUPAC4-(4-chlorophenyl)-3-(3-methylphenyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
SMILESCc1cccc(-c2nnc(SCC=Cc3ccccc3)n2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C24H20ClN3S/c1-18-7-5-11-20(17-18)23-26-27-24(28(23)22-14-12-21(25)13-15-22)29-16-6-10-19-8-3-2-4-9-19/h2-15,17H,16H2,1H3
InChIKeyNQJDHJNGJKOCTR-UHFFFAOYSA-N
MW417.97 g/mol
LogP6.70
Rot. Bonds6

About 4-(4-chlorophenyl)-3-(3-methylphenyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole

4-(4-chlorophenyl)-3-(3-methylphenyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole (PubChem CID 5156896) has the molecular formula C24H20ClN3S and a molecular weight of 417.97 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-(3-methylphenyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-(3-methylphenyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
PubChem CID5156896
Molecular FormulaC24H20ClN3S
Molecular Weight417.97 g/mol
Exact Mass417.11
IUPAC Name4-(4-chlorophenyl)-3-(3-methylphenyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
SMILESCc1cccc(-c2nnc(SCC=Cc3ccccc3)n2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C24H20ClN3S/c1-18-7-5-11-20(17-18)23-26-27-24(28(23)22-14-12-21(25)13-15-22)29-16-6-10-19-8-3-2-4-9-19/h2-15,17H,16H2,1H3
InChIKeyNQJDHJNGJKOCTR-UHFFFAOYSA-N
XLogP6.70
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.97
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole
CID 6160834
3-(3,4-dimethoxyphenyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
CID 53457619
2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 78763610
2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 5039277
3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole
CID 126100704
3-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 7205567
3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
CID 4007324
3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole
CID 2482003
2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 112782255
N-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3625816
N-tert-butyl-2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112782224
2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 112782226

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-(3-methylphenyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole?
The IUPAC name of 4-(4-chlorophenyl)-3-(3-methylphenyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole (CID 5156896) is 4-(4-chlorophenyl)-3-(3-methylphenyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 4-(4-chlorophenyl)-3-(3-methylphenyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 4-(4-chlorophenyl)-3-(3-methylphenyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole is Cc1cccc(-c2nnc(SCC=Cc3ccccc3)n2-c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-(4-chlorophenyl)-3-(3-methylphenyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole?
The InChIKey is NQJDHJNGJKOCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3S/c1-18-7-5-11-20(17-18)23-26-27-24(28(23)22-14-12-21(25)13-15-22)29-16-6-10-19-8-3-2-4-9-19/h2-15,17H,16H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-3-(3-methylphenyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole?
4-(4-chlorophenyl)-3-(3-methylphenyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole has a molecular weight of 417.97 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-(3-methylphenyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 5156896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).