3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione

C11H11Cl2N3S2 — CID 918816

IUPAC3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(CSCc2ccc(Cl)cc2Cl)n[nH]c1=S
InChIInChI=1S/C11H11Cl2N3S2/c1-16-10(14-15-11(16)17)6-18-5-7-2-3-8(12)4-9(7)13/h2-4H,5-6H2,1H3,(H,15,17)
InChIKeyAPMNRZRWENMVGJ-UHFFFAOYSA-N
MW320.27 g/mol
LogP4.22
Rot. Bonds4

About 3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione

3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 918816) has the molecular formula C11H11Cl2N3S2 and a molecular weight of 320.27 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID918816
Molecular FormulaC11H11Cl2N3S2
Molecular Weight320.27 g/mol
Exact Mass318.98
IUPAC Name3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(CSCc2ccc(Cl)cc2Cl)n[nH]c1=S
InChIInChI=1S/C11H11Cl2N3S2/c1-16-10(14-15-11(16)17)6-18-5-7-2-3-8(12)4-9(7)13/h2-4H,5-6H2,1H3,(H,15,17)
InChIKeyAPMNRZRWENMVGJ-UHFFFAOYSA-N
XLogP4.22
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione (CID 918816) is 3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(CSCc2ccc(Cl)cc2Cl)n[nH]c1=S.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is APMNRZRWENMVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N3S2/c1-16-10(14-15-11(16)17)6-18-5-7-2-3-8(12)4-9(7)13/h2-4H,5-6H2,1H3,(H,15,17).
What are the key properties of 3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 320.27 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 918816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).