4-(2-chloro-4,6-difluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione

C11H10ClF2N3S — CID 83088391

IUPAC4-(2-chloro-4,6-difluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1-c1c(F)cc(F)cc1Cl
InChIInChI=1S/C11H10ClF2N3S/c1-2-3-9-15-16-11(18)17(9)10-7(12)4-6(13)5-8(10)14/h4-5H,2-3H2,1H3,(H,16,18)
InChIKeyNJKRRTOWZRSALB-UHFFFAOYSA-N
MW289.74 g/mol
LogP3.81
Rot. Bonds3

About 4-(2-chloro-4,6-difluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione

4-(2-chloro-4,6-difluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 83088391) has the molecular formula C11H10ClF2N3S and a molecular weight of 289.74 g/mol. Its IUPAC name is 4-(2-chloro-4,6-difluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-chloro-4,6-difluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID83088391
Molecular FormulaC11H10ClF2N3S
Molecular Weight289.74 g/mol
Exact Mass289.03
IUPAC Name4-(2-chloro-4,6-difluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1-c1c(F)cc(F)cc1Cl
InChIInChI=1S/C11H10ClF2N3S/c1-2-3-9-15-16-11(18)17(9)10-7(12)4-6(13)5-8(10)14/h4-5H,2-3H2,1H3,(H,16,18)
InChIKeyNJKRRTOWZRSALB-UHFFFAOYSA-N
XLogP3.81
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 53.81
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-4,6-difluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-chloro-4,6-difluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione (CID 83088391) is 4-(2-chloro-4,6-difluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-chloro-4,6-difluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-chloro-4,6-difluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1-c1c(F)cc(F)cc1Cl.
What is the InChIKey of 4-(2-chloro-4,6-difluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is NJKRRTOWZRSALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF2N3S/c1-2-3-9-15-16-11(18)17(9)10-7(12)4-6(13)5-8(10)14/h4-5H,2-3H2,1H3,(H,16,18).
What are the key properties of 4-(2-chloro-4,6-difluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione?
4-(2-chloro-4,6-difluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 289.74 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4,6-difluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 83088391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).