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

C13H15Cl2N3S — CID 118712346

IUPAC3-(2,3-dichlorophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCn1c(-c2cccc(Cl)c2Cl)n[nH]c1=S
InChIInChI=1S/C13H15Cl2N3S/c1-2-3-4-8-18-12(16-17-13(18)19)9-6-5-7-10(14)11(9)15/h5-7H,2-4,8H2,1H3,(H,17,19)
InChIKeyQAFTZJJVUVPDRY-UHFFFAOYSA-N
MW316.26 g/mol
LogP5.10
Rot. Bonds5

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

3-(2,3-dichlorophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione (PubChem CID 118712346) has the molecular formula C13H15Cl2N3S and a molecular weight of 316.26 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione
PubChem CID118712346
Molecular FormulaC13H15Cl2N3S
Molecular Weight316.26 g/mol
Exact Mass315.04
IUPAC Name3-(2,3-dichlorophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCn1c(-c2cccc(Cl)c2Cl)n[nH]c1=S
InChIInChI=1S/C13H15Cl2N3S/c1-2-3-4-8-18-12(16-17-13(18)19)9-6-5-7-10(14)11(9)15/h5-7H,2-4,8H2,1H3,(H,17,19)
InChIKeyQAFTZJJVUVPDRY-UHFFFAOYSA-N
XLogP5.10
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.26
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,3-dichlorophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione (CID 118712346) is 3-(2,3-dichlorophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,3-dichlorophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,3-dichlorophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione is CCCCCn1c(-c2cccc(Cl)c2Cl)n[nH]c1=S.
What is the InChIKey of 3-(2,3-dichlorophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione?
The InChIKey is QAFTZJJVUVPDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3S/c1-2-3-4-8-18-12(16-17-13(18)19)9-6-5-7-10(14)11(9)15/h5-7H,2-4,8H2,1H3,(H,17,19).
What are the key properties of 3-(2,3-dichlorophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione?
3-(2,3-dichlorophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione has a molecular weight of 316.26 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 118712346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).