5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole

C10H8F3N3S — CID 1490765

IUPAC5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
SMILESFC(F)(F)c1cccc(CSc2ncn[nH]2)c1
InChIInChI=1S/C10H8F3N3S/c11-10(12,13)8-3-1-2-7(4-8)5-17-9-14-6-15-16-9/h1-4,6H,5H2,(H,14,15,16)
InChIKeyNVHOOBWUSSGGIB-UHFFFAOYSA-N
MW259.26 g/mol
LogP3.12
Rot. Bonds3

About 5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole

5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 1490765) has the molecular formula C10H8F3N3S and a molecular weight of 259.26 g/mol. Its IUPAC name is 5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
PubChem CID1490765
Molecular FormulaC10H8F3N3S
Molecular Weight259.26 g/mol
Exact Mass259.04
IUPAC Name5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
SMILESFC(F)(F)c1cccc(CSc2ncn[nH]2)c1
InChIInChI=1S/C10H8F3N3S/c11-10(12,13)8-3-1-2-7(4-8)5-17-9-14-6-15-16-9/h1-4,6H,5H2,(H,14,15,16)
InChIKeyNVHOOBWUSSGGIB-UHFFFAOYSA-N
XLogP3.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
CID 5273663
5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 2777478
N-ethyl-1-(1H-1,2,4-triazol-5-yl)-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 65360501
5-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 79671099
3-methyl-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 134097269
N-(3,4-dichlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 20597602
5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
CID 16620106
5-[diphenyl-[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole
CID 70476522
4-cyclopropyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine
CID 39076201
2-N,4-N-di(propan-2-yl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,5-triazine-2,4-diamine
CID 110191630
5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 115558232
4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]aniline
CID 79142990

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole (CID 1490765) is 5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole is FC(F)(F)c1cccc(CSc2ncn[nH]2)c1.
What is the InChIKey of 5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is NVHOOBWUSSGGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3S/c11-10(12,13)8-3-1-2-7(4-8)5-17-9-14-6-15-16-9/h1-4,6H,5H2,(H,14,15,16).
What are the key properties of 5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole?
5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 259.26 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 1490765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).