4-(4-chlorophenyl)-3-methyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole

C17H16ClN3S — CID 3314275

IUPAC4-(4-chlorophenyl)-3-methyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole
SMILESCc1nnc(SCCc2ccccc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN3S/c1-13-19-20-17(21(13)16-9-7-15(18)8-10-16)22-12-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
InChIKeyJAQUWCGADJHGDD-UHFFFAOYSA-N
MW329.86 g/mol
LogP4.56
Rot. Bonds5

About 4-(4-chlorophenyl)-3-methyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole

4-(4-chlorophenyl)-3-methyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole (PubChem CID 3314275) has the molecular formula C17H16ClN3S and a molecular weight of 329.86 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-methyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-methyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole
PubChem CID3314275
Molecular FormulaC17H16ClN3S
Molecular Weight329.86 g/mol
Exact Mass329.08
IUPAC Name4-(4-chlorophenyl)-3-methyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole
SMILESCc1nnc(SCCc2ccccc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN3S/c1-13-19-20-17(21(13)16-9-7-15(18)8-10-16)22-12-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
InChIKeyJAQUWCGADJHGDD-UHFFFAOYSA-N
XLogP4.56
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.86
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 82044169
3-(4-chlorophenyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole
CID 7169015
4-(4-chlorophenyl)-3-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 126107611
1-(4-chlorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 853334
2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1316163
3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 3228160
3-ethylsulfanyl-5-methyl-4-phenyl-1,2,4-triazole
CID 7205487
3-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazole
CID 865214
4-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)butanamide
CID 42734313
N-(2-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126093113
2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 126090549
3-[(3-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-methyl-1,2,4-triazole
CID 126112402

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-methyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 4-(4-chlorophenyl)-3-methyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole (CID 3314275) is 4-(4-chlorophenyl)-3-methyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 4-(4-chlorophenyl)-3-methyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 4-(4-chlorophenyl)-3-methyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole is Cc1nnc(SCCc2ccccc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-methyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole?
The InChIKey is JAQUWCGADJHGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3S/c1-13-19-20-17(21(13)16-9-7-15(18)8-10-16)22-12-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-3-methyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole?
4-(4-chlorophenyl)-3-methyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole has a molecular weight of 329.86 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-methyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 3314275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).