3-(2-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine

C16H12F4N4S — CID 2034904

IUPAC3-(2-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1ccccc1F
InChIInChI=1S/C16H12F4N4S/c17-13-7-2-1-6-12(13)14-22-23-15(24(14)21)25-9-10-4-3-5-11(8-10)16(18,19)20/h1-8H,9,21H2
InChIKeyYFGZECOPUKOPJQ-UHFFFAOYSA-N
MW368.36 g/mol
LogP4.11
Rot. Bonds4

About 3-(2-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine

3-(2-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 2034904) has the molecular formula C16H12F4N4S and a molecular weight of 368.36 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(2-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID2034904
Molecular FormulaC16H12F4N4S
Molecular Weight368.36 g/mol
Exact Mass368.07
IUPAC Name3-(2-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1ccccc1F
InChIInChI=1S/C16H12F4N4S/c17-13-7-2-1-6-12(13)14-22-23-15(24(14)21)25-9-10-4-3-5-11(8-10)16(18,19)20/h1-8H,9,21H2
InChIKeyYFGZECOPUKOPJQ-UHFFFAOYSA-N
XLogP4.11
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-tert-butyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 35975987
4-(2-fluorophenyl)-3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 42793972
3-[(2-bromophenyl)methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine
CID 7989790
3-(2-fluorophenyl)-5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7628486
3-[(3-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 78761349
3-(2-chlorophenyl)-5-[(2,6-difluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 3810232
3-(2-bromophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7691868
4-methyl-3-thiophen-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2001525
3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine
CID 7989777
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 2633551
1-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole
CID 52529564
4-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 19727255

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(2-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine (CID 2034904) is 3-(2-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(2-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(2-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine is Nn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is YFGZECOPUKOPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4N4S/c17-13-7-2-1-6-12(13)14-22-23-15(24(14)21)25-9-10-4-3-5-11(8-10)16(18,19)20/h1-8H,9,21H2.
What are the key properties of 3-(2-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine?
3-(2-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 368.36 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 2034904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).