5-[2-(2,6-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione

C12H8F2N4S2 — CID 82425941

IUPAC5-[2-(2,6-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCc1nc(-c2c(F)cccc2F)sc1-c1nc(=S)[nH][nH]1
InChIInChI=1S/C12H8F2N4S2/c1-5-9(10-16-12(19)18-17-10)20-11(15-5)8-6(13)3-2-4-7(8)14/h2-4H,1H3,(H2,16,17,18,19)
InChIKeyDXZIXOGMXQUOOC-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.84
Rot. Bonds2

About 5-[2-(2,6-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione

5-[2-(2,6-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 82425941) has the molecular formula C12H8F2N4S2 and a molecular weight of 310.35 g/mol. Its IUPAC name is 5-[2-(2,6-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[2-(2,6-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID82425941
Molecular FormulaC12H8F2N4S2
Molecular Weight310.35 g/mol
Exact Mass310.02
IUPAC Name5-[2-(2,6-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCc1nc(-c2c(F)cccc2F)sc1-c1nc(=S)[nH][nH]1
InChIInChI=1S/C12H8F2N4S2/c1-5-9(10-16-12(19)18-17-10)20-11(15-5)8-6(13)3-2-4-7(8)14/h2-4H,1H3,(H2,16,17,18,19)
InChIKeyDXZIXOGMXQUOOC-UHFFFAOYSA-N
XLogP3.84
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-methyl-2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 82426366
5-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 82428393
2,5-bis(4-fluorophenyl)-4-methyl-1,3-thiazole
CID 118149754
N-[[2-(2,6-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 62403915
N-[[2-(2,6-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 62404611
2-(2,6-difluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 62079484
2-(2,6-difluorophenyl)-6-methyl-1,3-benzothiazole
CID 102236318
3-[5-(4-fluorophenyl)-4-methyl-1,3-thiazol-2-yl]aniline
CID 114832647
2-(2,6-difluorophenyl)-4-propyl-1,3-thiazole-5-carbothioamide
CID 82431775
5-(4-fluorophenyl)-2-(3-methoxyphenyl)-4-methyl-1,3-thiazole
CID 118152375
2-[5-[3-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamine
CID 82569599
N-[2-(diethylamino)ethyl]-2-(2,6-difluorophenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 59338055

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,6-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[2-(2,6-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 82425941) is 5-[2-(2,6-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[2-(2,6-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[2-(2,6-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione is Cc1nc(-c2c(F)cccc2F)sc1-c1nc(=S)[nH][nH]1.
What is the InChIKey of 5-[2-(2,6-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is DXZIXOGMXQUOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N4S2/c1-5-9(10-16-12(19)18-17-10)20-11(15-5)8-6(13)3-2-4-7(8)14/h2-4H,1H3,(H2,16,17,18,19).
What are the key properties of 5-[2-(2,6-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[2-(2,6-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 310.35 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,6-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 82425941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).