3-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

C12H13F2N3S — CID 82815406

IUPAC3-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(F)c(-c2n[nH]c(=S)n2C(C)C)c1F
InChIInChI=1S/C12H13F2N3S/c1-6(2)17-11(15-16-12(17)18)9-8(13)5-4-7(3)10(9)14/h4-6H,1-3H3,(H,16,18)
InChIKeyXSIDUQCBHADQGP-UHFFFAOYSA-N
MW269.32 g/mol
LogP3.78
Rot. Bonds2

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

3-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 82815406) has the molecular formula C12H13F2N3S and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID82815406
Molecular FormulaC12H13F2N3S
Molecular Weight269.32 g/mol
Exact Mass269.08
IUPAC Name3-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(F)c(-c2n[nH]c(=S)n2C(C)C)c1F
InChIInChI=1S/C12H13F2N3S/c1-6(2)17-11(15-16-12(17)18)9-8(13)5-4-7(3)10(9)14/h4-6H,1-3H3,(H,16,18)
InChIKeyXSIDUQCBHADQGP-UHFFFAOYSA-N
XLogP3.78
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.78
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-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 82815406) is 3-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is Cc1ccc(F)c(-c2n[nH]c(=S)n2C(C)C)c1F.
What is the InChIKey of 3-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is XSIDUQCBHADQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3S/c1-6(2)17-11(15-16-12(17)18)9-8(13)5-4-7(3)10(9)14/h4-6H,1-3H3,(H,16,18).
What are the key properties of 3-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 269.32 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82815406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).