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

C11H9Cl2N3S — CID 40636976

IUPAC3-cyclopropyl-4-(3,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CC2)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H9Cl2N3S/c12-8-4-3-7(5-9(8)13)16-10(6-1-2-6)14-15-11(16)17/h3-6H,1-2H2,(H,15,17)
InChIKeyJVXFZQSSGQJMKC-UHFFFAOYSA-N
MW286.19 g/mol
LogP4.11
Rot. Bonds2

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

3-cyclopropyl-4-(3,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 40636976) has the molecular formula C11H9Cl2N3S and a molecular weight of 286.19 g/mol. Its IUPAC name is 3-cyclopropyl-4-(3,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclopropyl-4-(3,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID40636976
Molecular FormulaC11H9Cl2N3S
Molecular Weight286.19 g/mol
Exact Mass284.99
IUPAC Name3-cyclopropyl-4-(3,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CC2)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H9Cl2N3S/c12-8-4-3-7(5-9(8)13)16-10(6-1-2-6)14-15-11(16)17/h3-6H,1-2H2,(H,15,17)
InChIKeyJVXFZQSSGQJMKC-UHFFFAOYSA-N
XLogP4.11
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 54.11
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 3-cyclopropyl-4-(3,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclopropyl-4-(3,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione (CID 40636976) is 3-cyclopropyl-4-(3,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclopropyl-4-(3,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclopropyl-4-(3,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(C2CC2)n1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-cyclopropyl-4-(3,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JVXFZQSSGQJMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3S/c12-8-4-3-7(5-9(8)13)16-10(6-1-2-6)14-15-11(16)17/h3-6H,1-2H2,(H,15,17).
What are the key properties of 3-cyclopropyl-4-(3,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione?
3-cyclopropyl-4-(3,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 286.19 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-(3,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 40636976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).