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

C11H10ClF2N3S — CID 83088207

IUPAC4-(2-chloro-4,6-difluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1n[nH]c(=S)n1-c1c(F)cc(F)cc1Cl
InChIInChI=1S/C11H10ClF2N3S/c1-5(2)10-15-16-11(18)17(10)9-7(12)3-6(13)4-8(9)14/h3-5H,1-2H3,(H,16,18)
InChIKeyWDTRQPVOUJSJRQ-UHFFFAOYSA-N
MW289.74 g/mol
LogP3.98
Rot. Bonds2

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

4-(2-chloro-4,6-difluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 83088207) 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-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-chloro-4,6-difluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID83088207
Molecular FormulaC11H10ClF2N3S
Molecular Weight289.74 g/mol
Exact Mass289.03
IUPAC Name4-(2-chloro-4,6-difluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1n[nH]c(=S)n1-c1c(F)cc(F)cc1Cl
InChIInChI=1S/C11H10ClF2N3S/c1-5(2)10-15-16-11(18)17(10)9-7(12)3-6(13)4-8(9)14/h3-5H,1-2H3,(H,16,18)
InChIKeyWDTRQPVOUJSJRQ-UHFFFAOYSA-N
XLogP3.98
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 53.98
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-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-chloro-4,6-difluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 83088207) is 4-(2-chloro-4,6-difluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-chloro-4,6-difluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-chloro-4,6-difluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)c1n[nH]c(=S)n1-c1c(F)cc(F)cc1Cl.
What is the InChIKey of 4-(2-chloro-4,6-difluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is WDTRQPVOUJSJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF2N3S/c1-5(2)10-15-16-11(18)17(10)9-7(12)3-6(13)4-8(9)14/h3-5H,1-2H3,(H,16,18).
What are the key properties of 4-(2-chloro-4,6-difluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
4-(2-chloro-4,6-difluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 289.74 g/mol, XLogP of 3.98, 2 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-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 83088207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).