1-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-triazole

C9H6F3N3S — CID 175197135

IUPAC1-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-triazole
SMILESFC(F)(F)Sc1ccc(-n2cncn2)cc1
InChIInChI=1S/C9H6F3N3S/c10-9(11,12)16-8-3-1-7(2-4-8)15-6-13-5-14-15/h1-6H
InChIKeyRMQGMCXHFGTAHH-UHFFFAOYSA-N
MW245.23 g/mol
LogP2.88
Rot. Bonds2

About 1-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-triazole

1-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-triazole (PubChem CID 175197135) has the molecular formula C9H6F3N3S and a molecular weight of 245.23 g/mol. Its IUPAC name is 1-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-triazole
PubChem CID175197135
Molecular FormulaC9H6F3N3S
Molecular Weight245.23 g/mol
Exact Mass245.02
IUPAC Name1-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-triazole
SMILESFC(F)(F)Sc1ccc(-n2cncn2)cc1
InChIInChI=1S/C9H6F3N3S/c10-9(11,12)16-8-3-1-7(2-4-8)15-6-13-5-14-15/h1-6H
InChIKeyRMQGMCXHFGTAHH-UHFFFAOYSA-N
XLogP2.88
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-bis[4-(1,2,4-triazol-1-yl)phenyl]piperazine
CID 141429794
2-(1,2,4-triazol-1-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-4-carboxamide
CID 47071207
1-[4-(3,3-dimethylbutan-2-yl)phenyl]-1,2,4-triazole
CID 59380837
2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one
CID 58252503
1-[3-((1,2-15N2)1,2,4-triazol-1-yl)phenyl]-(1,2-15N2)1,2,4-triazole
CID 71751577
2-methylpropanoic acid;1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
CID 161225794
[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 7128983
1-(4-propa-1,2-dienylphenyl)-1,2,4-triazole
CID 91552562
1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 107085676
1-(4-isothiocyanatophenyl)-1,2,4-triazole
CID 119082517
N-(3-methylbutyl)-4-(1,2,4-triazol-1-yl)aniline
CID 54862631
2-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]sulfanylacetic acid
CID 104569135

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-triazole?
The IUPAC name of 1-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-triazole (CID 175197135) is 1-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 1-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 1-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-triazole is FC(F)(F)Sc1ccc(-n2cncn2)cc1.
What is the InChIKey of 1-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-triazole?
The InChIKey is RMQGMCXHFGTAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3S/c10-9(11,12)16-8-3-1-7(2-4-8)15-6-13-5-14-15/h1-6H.
What are the key properties of 1-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-triazole?
1-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-triazole has a molecular weight of 245.23 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 175197135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).