4-(3-chlorophenyl)-3-(2-chloroprop-2-enylsulfanyl)-1,2,4-triazole

C11H9Cl2N3S — CID 47096049

IUPAC4-(3-chlorophenyl)-3-(2-chloroprop-2-enylsulfanyl)-1,2,4-triazole
SMILESC=C(Cl)CSc1nncn1-c1cccc(Cl)c1
InChIInChI=1S/C11H9Cl2N3S/c1-8(12)6-17-11-15-14-7-16(11)10-4-2-3-9(13)5-10/h2-5,7H,1,6H2
InChIKeyMNUKIXZIHAEVSZ-UHFFFAOYSA-N
MW286.19 g/mol
LogP3.77
Rot. Bonds4

About 4-(3-chlorophenyl)-3-(2-chloroprop-2-enylsulfanyl)-1,2,4-triazole

4-(3-chlorophenyl)-3-(2-chloroprop-2-enylsulfanyl)-1,2,4-triazole (PubChem CID 47096049) has the molecular formula C11H9Cl2N3S and a molecular weight of 286.19 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-(2-chloroprop-2-enylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(3-chlorophenyl)-3-(2-chloroprop-2-enylsulfanyl)-1,2,4-triazole
PubChem CID47096049
Molecular FormulaC11H9Cl2N3S
Molecular Weight286.19 g/mol
Exact Mass284.99
IUPAC Name4-(3-chlorophenyl)-3-(2-chloroprop-2-enylsulfanyl)-1,2,4-triazole
SMILESC=C(Cl)CSc1nncn1-c1cccc(Cl)c1
InChIInChI=1S/C11H9Cl2N3S/c1-8(12)6-17-11-15-14-7-16(11)10-4-2-3-9(13)5-10/h2-5,7H,1,6H2
InChIKeyMNUKIXZIHAEVSZ-UHFFFAOYSA-N
XLogP3.77
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
CID 110879424
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylacetamide
CID 47169106
N-(2-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568574
4-(3-chlorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 91150494
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 40568479
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,3-dimethylbutyl)acetamide
CID 34712063
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 18129203
4-(3-chlorophenyl)-3-[(2,5-difluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 112842698
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
CID 40568353
N-(3-acetylphenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568552
N'-[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-2-carbohydrazide
CID 78846210
4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one
CID 55321628

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-3-(2-chloroprop-2-enylsulfanyl)-1,2,4-triazole?
The IUPAC name of 4-(3-chlorophenyl)-3-(2-chloroprop-2-enylsulfanyl)-1,2,4-triazole (CID 47096049) is 4-(3-chlorophenyl)-3-(2-chloroprop-2-enylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 4-(3-chlorophenyl)-3-(2-chloroprop-2-enylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 4-(3-chlorophenyl)-3-(2-chloroprop-2-enylsulfanyl)-1,2,4-triazole is C=C(Cl)CSc1nncn1-c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)-3-(2-chloroprop-2-enylsulfanyl)-1,2,4-triazole?
The InChIKey is MNUKIXZIHAEVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3S/c1-8(12)6-17-11-15-14-7-16(11)10-4-2-3-9(13)5-10/h2-5,7H,1,6H2.
What are the key properties of 4-(3-chlorophenyl)-3-(2-chloroprop-2-enylsulfanyl)-1,2,4-triazole?
4-(3-chlorophenyl)-3-(2-chloroprop-2-enylsulfanyl)-1,2,4-triazole has a molecular weight of 286.19 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-3-(2-chloroprop-2-enylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 47096049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).