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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Related Compounds

CID 9608829
CID 9608829
CID 40636957
CID 40636957
CID 886089
CID 886089
CID 1487988
CID 1487988
CID 211675
CID 211675
CID 1487986
CID 1487986
CID 14472446
CID 14472446
CID 5124601
CID 5124601
CID 20524302
CID 20524302
CID 2808839
CID 2808839
CID 5015976
CID 5015976
CID 360459
CID 360459

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).