3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-5-methylsulfanyl-4-phenyl-1,2,4-triazole

C17H15Cl2N3S2 — CID 1483507

IUPAC3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-5-methylsulfanyl-4-phenyl-1,2,4-triazole
SMILESCSc1nnc(CSCc2ccc(Cl)cc2Cl)n1-c1ccccc1
InChIInChI=1S/C17H15Cl2N3S2/c1-23-17-21-20-16(22(17)14-5-3-2-4-6-14)11-24-10-12-7-8-13(18)9-15(12)19/h2-9H,10-11H2,1H3
InChIKeyPMYTVSVVPKRPLD-UHFFFAOYSA-N
MW396.37 g/mol
LogP5.73
Rot. Bonds6

About 3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-5-methylsulfanyl-4-phenyl-1,2,4-triazole

3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-5-methylsulfanyl-4-phenyl-1,2,4-triazole (PubChem CID 1483507) has the molecular formula C17H15Cl2N3S2 and a molecular weight of 396.37 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-5-methylsulfanyl-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-5-methylsulfanyl-4-phenyl-1,2,4-triazole
PubChem CID1483507
Molecular FormulaC17H15Cl2N3S2
Molecular Weight396.37 g/mol
Exact Mass395.01
IUPAC Name3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-5-methylsulfanyl-4-phenyl-1,2,4-triazole
SMILESCSc1nnc(CSCc2ccc(Cl)cc2Cl)n1-c1ccccc1
InChIInChI=1S/C17H15Cl2N3S2/c1-23-17-21-20-16(22(17)14-5-3-2-4-6-14)11-24-10-12-7-8-13(18)9-15(12)19/h2-9H,10-11H2,1H3
InChIKeyPMYTVSVVPKRPLD-UHFFFAOYSA-N
XLogP5.73
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.37
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-5-methylsulfanyl-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-5-methylsulfanyl-4-phenyl-1,2,4-triazole (CID 1483507) is 3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-5-methylsulfanyl-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-5-methylsulfanyl-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-5-methylsulfanyl-4-phenyl-1,2,4-triazole is CSc1nnc(CSCc2ccc(Cl)cc2Cl)n1-c1ccccc1.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-5-methylsulfanyl-4-phenyl-1,2,4-triazole?
The InChIKey is PMYTVSVVPKRPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3S2/c1-23-17-21-20-16(22(17)14-5-3-2-4-6-14)11-24-10-12-7-8-13(18)9-15(12)19/h2-9H,10-11H2,1H3.
What are the key properties of 3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-5-methylsulfanyl-4-phenyl-1,2,4-triazole?
3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-5-methylsulfanyl-4-phenyl-1,2,4-triazole has a molecular weight of 396.37 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-5-methylsulfanyl-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 1483507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).