1,5-bis(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazole

C15H11Cl2N3S — CID 3063088

IUPAC1,5-bis(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazole
SMILESCSc1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H11Cl2N3S/c1-21-15-18-14(10-2-4-11(16)5-3-10)20(19-15)13-8-6-12(17)7-9-13/h2-9H,1H3
InChIKeyMSDUUOVVVOVKAY-UHFFFAOYSA-N
MW336.25 g/mol
LogP4.96
Rot. Bonds3

About 1,5-bis(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazole

1,5-bis(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazole (PubChem CID 3063088) has the molecular formula C15H11Cl2N3S and a molecular weight of 336.25 g/mol. Its IUPAC name is 1,5-bis(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name1,5-bis(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazole
PubChem CID3063088
Molecular FormulaC15H11Cl2N3S
Molecular Weight336.25 g/mol
Exact Mass335.01
IUPAC Name1,5-bis(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazole
SMILESCSc1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H11Cl2N3S/c1-21-15-18-14(10-2-4-11(16)5-3-10)20(19-15)13-8-6-12(17)7-9-13/h2-9H,1H3
InChIKeyMSDUUOVVVOVKAY-UHFFFAOYSA-N
XLogP4.96
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexyl-1H-1,2,4-triazole
CID 10136173
[5-(4-Chloro-phenyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid
CID 726847
3-{[(2,4-dichlorobenzyl)sulfanyl]methyl}-5-(methylsulfanyl)-4-phenyl-4H-1,2,4-triazole
CID 1483507
3-(4-chlorophenyl)-N-methyl-5-(methylthio)-N-phenyl-1H-1,2,4-triazole-1-carboxamide
CID 11210560
3-(4-chlorophenyl)-5-(hexylthio)-N-methyl-N-phenyl-1H-1,2,4-triazole-1-carboxamide
CID 11270327
4-[2-(4-Chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]benzenesulfonamide
CID 49788596
2-[[4-(4-Chlorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 984194
4-[5-(4-Chlorophenyl)-4-phenyl-1,2,4-triazol-3-ylthio]butanenitrile
CID 2295879
1,5-di(4-chlorophenyl)-1H-1,2,3,4-tetraazole
CID 2799602
1H-1,2,4-Triazole, 1-(4-chlorophenyl)-5-(4-fluorophenyl)-3-(methylsulfonyl)-
CID 3063089
1-(4-chlorophenyl)-5-phenyl-1H-tetrazole
CID 767410
Cyto11H2
CID 2743102

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 1,5-bis(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazole (CID 3063088) is 1,5-bis(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 1,5-bis(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 1,5-bis(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazole is CSc1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 1,5-bis(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazole?
The InChIKey is MSDUUOVVVOVKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3S/c1-21-15-18-14(10-2-4-11(16)5-3-10)20(19-15)13-8-6-12(17)7-9-13/h2-9H,1H3.
What are the key properties of 1,5-bis(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazole?
1,5-bis(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazole has a molecular weight of 336.25 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 3063088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).