4-(3,4-dichlorophenyl)-2-methyl-1,2,4-triazole-3-thione

C9H7Cl2N3S — CID 1488922

IUPAC4-(3,4-dichlorophenyl)-2-methyl-1,2,4-triazole-3-thione
SMILESCn1ncn(-c2ccc(Cl)c(Cl)c2)c1=S
InChIInChI=1S/C9H7Cl2N3S/c1-13-9(15)14(5-12-13)6-2-3-7(10)8(11)4-6/h2-5H,1H3
InChIKeyLIKVLNXWZQLEIF-UHFFFAOYSA-N
MW260.15 g/mol
LogP3.25
Rot. Bonds1

About 4-(3,4-dichlorophenyl)-2-methyl-1,2,4-triazole-3-thione

4-(3,4-dichlorophenyl)-2-methyl-1,2,4-triazole-3-thione (PubChem CID 1488922) has the molecular formula C9H7Cl2N3S and a molecular weight of 260.15 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-2-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-2-methyl-1,2,4-triazole-3-thione
PubChem CID1488922
Molecular FormulaC9H7Cl2N3S
Molecular Weight260.15 g/mol
Exact Mass258.97
IUPAC Name4-(3,4-dichlorophenyl)-2-methyl-1,2,4-triazole-3-thione
SMILESCn1ncn(-c2ccc(Cl)c(Cl)c2)c1=S
InChIInChI=1S/C9H7Cl2N3S/c1-13-9(15)14(5-12-13)6-2-3-7(10)8(11)4-6/h2-5H,1H3
InChIKeyLIKVLNXWZQLEIF-UHFFFAOYSA-N
XLogP3.25
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.15
LogP ≤ 53.25
H-Bond Donors ≤ 50
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 4-(3,4-dichlorophenyl)-2-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 4-(3,4-dichlorophenyl)-2-methyl-1,2,4-triazole-3-thione (CID 1488922) is 4-(3,4-dichlorophenyl)-2-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-2-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-(3,4-dichlorophenyl)-2-methyl-1,2,4-triazole-3-thione is Cn1ncn(-c2ccc(Cl)c(Cl)c2)c1=S.
What is the InChIKey of 4-(3,4-dichlorophenyl)-2-methyl-1,2,4-triazole-3-thione?
The InChIKey is LIKVLNXWZQLEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N3S/c1-13-9(15)14(5-12-13)6-2-3-7(10)8(11)4-6/h2-5H,1H3.
What are the key properties of 4-(3,4-dichlorophenyl)-2-methyl-1,2,4-triazole-3-thione?
4-(3,4-dichlorophenyl)-2-methyl-1,2,4-triazole-3-thione has a molecular weight of 260.15 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-2-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 1488922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).