3-[(2,3-difluorophenyl)methyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione

C12H13F2N3S — CID 115390110

IUPAC3-[(2,3-difluorophenyl)methyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(Cc2cccc(F)c2F)n[nH]c1=S
InChIInChI=1S/C12H13F2N3S/c1-7(2)17-10(15-16-12(17)18)6-8-4-3-5-9(13)11(8)14/h3-5,7H,6H2,1-2H3,(H,16,18)
InChIKeyQJGHNGHOHOKCBI-UHFFFAOYSA-N
MW269.32 g/mol
LogP3.39
Rot. Bonds3

About 3-[(2,3-difluorophenyl)methyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione

3-[(2,3-difluorophenyl)methyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 115390110) has the molecular formula C12H13F2N3S and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-[(2,3-difluorophenyl)methyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2,3-difluorophenyl)methyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID115390110
Molecular FormulaC12H13F2N3S
Molecular Weight269.32 g/mol
Exact Mass269.08
IUPAC Name3-[(2,3-difluorophenyl)methyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(Cc2cccc(F)c2F)n[nH]c1=S
InChIInChI=1S/C12H13F2N3S/c1-7(2)17-10(15-16-12(17)18)6-8-4-3-5-9(13)11(8)14/h3-5,7H,6H2,1-2H3,(H,16,18)
InChIKeyQJGHNGHOHOKCBI-UHFFFAOYSA-N
XLogP3.39
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,3-difluorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 115389605
3-(2-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 978073
3-(2-chloro-6-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390044
3-(phenylsulfanylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390215
3-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 82815406
3-[(2,4-difluorophenyl)methyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 166452083
1-[(2,3-difluorophenyl)methyl]-4-propan-2-ylpiperazine
CID 170657560
trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide
CID 99294319
3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390083
(2R)-4-(2,3-difluorophenyl)butan-2-amine
CID 93318671
[4-tert-butyl-5-[(2,3-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methanol
CID 115396561
5-[(2,3-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-sulfonamide
CID 113366501

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-difluorophenyl)methyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2,3-difluorophenyl)methyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 115390110) is 3-[(2,3-difluorophenyl)methyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2,3-difluorophenyl)methyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2,3-difluorophenyl)methyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)n1c(Cc2cccc(F)c2F)n[nH]c1=S.
What is the InChIKey of 3-[(2,3-difluorophenyl)methyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is QJGHNGHOHOKCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3S/c1-7(2)17-10(15-16-12(17)18)6-8-4-3-5-9(13)11(8)14/h3-5,7H,6H2,1-2H3,(H,16,18).
What are the key properties of 3-[(2,3-difluorophenyl)methyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-[(2,3-difluorophenyl)methyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 269.32 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-difluorophenyl)methyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).