3-(3-phenylprop-2-enylsulfanyl)-5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole

C22H16F3N3S2 — CID 3341151

IUPAC3-(3-phenylprop-2-enylsulfanyl)-5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESFC(F)(F)c1cccc(-n2c(SCC=Cc3ccccc3)nnc2-c2cccs2)c1
InChIInChI=1S/C22H16F3N3S2/c23-22(24,25)17-10-4-11-18(15-17)28-20(19-12-6-13-29-19)26-27-21(28)30-14-5-9-16-7-2-1-3-8-16/h1-13,15H,14H2
InChIKeyRFCLUSKAWKCUJV-UHFFFAOYSA-N
MW443.52 g/mol
LogP6.82
Rot. Bonds6

About 3-(3-phenylprop-2-enylsulfanyl)-5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole

3-(3-phenylprop-2-enylsulfanyl)-5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 3341151) has the molecular formula C22H16F3N3S2 and a molecular weight of 443.52 g/mol. Its IUPAC name is 3-(3-phenylprop-2-enylsulfanyl)-5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-phenylprop-2-enylsulfanyl)-5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID3341151
Molecular FormulaC22H16F3N3S2
Molecular Weight443.52 g/mol
Exact Mass443.07
IUPAC Name3-(3-phenylprop-2-enylsulfanyl)-5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESFC(F)(F)c1cccc(-n2c(SCC=Cc3ccccc3)nnc2-c2cccs2)c1
InChIInChI=1S/C22H16F3N3S2/c23-22(24,25)17-10-4-11-18(15-17)28-20(19-12-6-13-29-19)26-27-21(28)30-14-5-9-16-7-2-1-3-8-16/h1-13,15H,14H2
InChIKeyRFCLUSKAWKCUJV-UHFFFAOYSA-N
XLogP6.82
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 42741419
N-(2-methoxyethyl)-2-[[5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83283967
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 24559298
4,6-dimethyl-2-[[4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine
CID 2959733
2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 3548905
4-(4-chlorophenyl)-3-(3-methylphenyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
CID 5156896
2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 856918
4-methyl-3-thiophen-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2001525
3-(3,4-dimethoxyphenyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
CID 53457619
3-[(4-methylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 7207023
4-(3-methylphenyl)-3-prop-2-ynylsulfanyl-5-thiophen-2-yl-1,2,4-triazole
CID 7112686
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 3940582

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylprop-2-enylsulfanyl)-5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-(3-phenylprop-2-enylsulfanyl)-5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 3341151) is 3-(3-phenylprop-2-enylsulfanyl)-5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-(3-phenylprop-2-enylsulfanyl)-5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-(3-phenylprop-2-enylsulfanyl)-5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole is FC(F)(F)c1cccc(-n2c(SCC=Cc3ccccc3)nnc2-c2cccs2)c1.
What is the InChIKey of 3-(3-phenylprop-2-enylsulfanyl)-5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is RFCLUSKAWKCUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3S2/c23-22(24,25)17-10-4-11-18(15-17)28-20(19-12-6-13-29-19)26-27-21(28)30-14-5-9-16-7-2-1-3-8-16/h1-13,15H,14H2.
What are the key properties of 3-(3-phenylprop-2-enylsulfanyl)-5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-(3-phenylprop-2-enylsulfanyl)-5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 443.52 g/mol, XLogP of 6.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylprop-2-enylsulfanyl)-5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 3341151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).