2-(3,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione;ethane

C10H11Cl2N3S — CID 144764774

IUPAC2-(3,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione;ethane
SMILESCC.S=c1ncn(-c2ccc(Cl)c(Cl)c2)[nH]1
InChIInChI=1S/C8H5Cl2N3S.C2H6/c9-6-2-1-5(3-7(6)10)13-4-11-8(14)12-13;1-2/h1-4H,(H,12,14);1-2H3
InChIKeyGTEFAATUJCNQQS-UHFFFAOYSA-N
MW276.19 g/mol
LogP4.26
Rot. Bonds1

About 2-(3,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione;ethane

2-(3,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione;ethane (PubChem CID 144764774) has the molecular formula C10H11Cl2N3S and a molecular weight of 276.19 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione;ethane.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione;ethane
PubChem CID144764774
Molecular FormulaC10H11Cl2N3S
Molecular Weight276.19 g/mol
Exact Mass275.01
IUPAC Name2-(3,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione;ethane
SMILESCC.S=c1ncn(-c2ccc(Cl)c(Cl)c2)[nH]1
InChIInChI=1S/C8H5Cl2N3S.C2H6/c9-6-2-1-5(3-7(6)10)13-4-11-8(14)12-13;1-2/h1-4H,(H,12,14);1-2H3
InChIKeyGTEFAATUJCNQQS-UHFFFAOYSA-N
XLogP4.26
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.19
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(3,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione;ethane?
The IUPAC name of 2-(3,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione;ethane (CID 144764774) is 2-(3,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione;ethane.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione;ethane?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione;ethane is CC.S=c1ncn(-c2ccc(Cl)c(Cl)c2)[nH]1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione;ethane?
The InChIKey is GTEFAATUJCNQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2N3S.C2H6/c9-6-2-1-5(3-7(6)10)13-4-11-8(14)12-13;1-2/h1-4H,(H,12,14);1-2H3.
What are the key properties of 2-(3,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione;ethane?
2-(3,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione;ethane has a molecular weight of 276.19 g/mol, XLogP of 4.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione;ethane is sourced from PubChem (CID 144764774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).