4-(2-chloro-4-fluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione

C11H11ClFN3S — CID 29080330

IUPAC4-(2-chloro-4-fluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1-c1ccc(F)cc1Cl
InChIInChI=1S/C11H11ClFN3S/c1-2-3-10-14-15-11(17)16(10)9-5-4-7(13)6-8(9)12/h4-6H,2-3H2,1H3,(H,15,17)
InChIKeyHEHSGORJAUKUGQ-UHFFFAOYSA-N
MW271.75 g/mol
LogP3.67
Rot. Bonds3

About 4-(2-chloro-4-fluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione

4-(2-chloro-4-fluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 29080330) has the molecular formula C11H11ClFN3S and a molecular weight of 271.75 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID29080330
Molecular FormulaC11H11ClFN3S
Molecular Weight271.75 g/mol
Exact Mass271.03
IUPAC Name4-(2-chloro-4-fluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1-c1ccc(F)cc1Cl
InChIInChI=1S/C11H11ClFN3S/c1-2-3-10-14-15-11(17)16(10)9-5-4-7(13)6-8(9)12/h4-6H,2-3H2,1H3,(H,15,17)
InChIKeyHEHSGORJAUKUGQ-UHFFFAOYSA-N
XLogP3.67
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 53.67
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 4-(2-chloro-4-fluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione (CID 29080330) is 4-(2-chloro-4-fluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1-c1ccc(F)cc1Cl.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is HEHSGORJAUKUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3S/c1-2-3-10-14-15-11(17)16(10)9-5-4-7(13)6-8(9)12/h4-6H,2-3H2,1H3,(H,15,17).
What are the key properties of 4-(2-chloro-4-fluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione?
4-(2-chloro-4-fluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 271.75 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 29080330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).