5-[4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole

C9H6F3N3S — CID 22401460

IUPAC5-[4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole
SMILESFC(F)(F)c1ccc(Sc2ncn[nH]2)cc1
InChIInChI=1S/C9H6F3N3S/c10-9(11,12)6-1-3-7(4-2-6)16-8-13-5-14-15-8/h1-5H,(H,13,14,15)
InChIKeyAGRKESGTLGOMCU-UHFFFAOYSA-N
MW245.23 g/mol
LogP2.97
Rot. Bonds2

About 5-[4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole

5-[4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole (PubChem CID 22401460) has the molecular formula C9H6F3N3S and a molecular weight of 245.23 g/mol. Its IUPAC name is 5-[4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole
PubChem CID22401460
Molecular FormulaC9H6F3N3S
Molecular Weight245.23 g/mol
Exact Mass245.02
IUPAC Name5-[4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole
SMILESFC(F)(F)c1ccc(Sc2ncn[nH]2)cc1
InChIInChI=1S/C9H6F3N3S/c10-9(11,12)6-1-3-7(4-2-6)16-8-13-5-14-15-8/h1-5H,(H,13,14,15)
InChIKeyAGRKESGTLGOMCU-UHFFFAOYSA-N
XLogP2.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazole
CID 719014
3-benzylthio-1H-1,2,4-triazole
CID 706536
2-Fluorobenzyl 1H-1,2,4-triazol-3-yl sulfide
CID 573296
3-methylbenzyl 1H-1,2,4-triazol-3-yl sulfide
CID 675234
Sbb040972
CID 719019
3-{[3-(trifluoromethyl)benzyl]sulfanyl}-1H-1,2,4-triazole
CID 1490765
5-[(4-methylphenyl)disulfanyl]-1H-1,2,4-triazole
CID 66561754
3-(3-Fluoro-benzylsulfanyl)-4H-[1,2,4]triazole
CID 4557369
3-(3,4-Difluoro-benzylsulfanyl)-4H-[1,2,4]triazole
CID 5273658
1H-1,2,4-Triazole, 3-[[[4-(trifluoromethyl)phenyl]methyl]thio]-
CID 5273662
3-(3,5-Bis-trifluoromethyl-benzylsulfanyl)-4H-[1,2,4]triazole
CID 5273663
1H-1,2,4-Triazole, 5-[(phenylmethyl)sulfinyl]-
CID 44267296

Frequently Asked Questions

What is the IUPAC name of 5-[4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole?
The IUPAC name of 5-[4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole (CID 22401460) is 5-[4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-[4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole?
The canonical SMILES for 5-[4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole is FC(F)(F)c1ccc(Sc2ncn[nH]2)cc1.
What is the InChIKey of 5-[4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole?
The InChIKey is AGRKESGTLGOMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3S/c10-9(11,12)6-1-3-7(4-2-6)16-8-13-5-14-15-8/h1-5H,(H,13,14,15).
What are the key properties of 5-[4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole?
5-[4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole has a molecular weight of 245.23 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole is sourced from PubChem (CID 22401460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).