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

C19H16F3N3S — CID 31131524

IUPAC3-cyclopropyl-4-phenyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESFC(F)(F)c1ccccc1CSc1nnc(C2CC2)n1-c1ccccc1
InChIInChI=1S/C19H16F3N3S/c20-19(21,22)16-9-5-4-6-14(16)12-26-18-24-23-17(13-10-11-13)25(18)15-7-2-1-3-8-15/h1-9,13H,10-12H2
InChIKeyYHJDSVDVYHLKHD-UHFFFAOYSA-N
MW375.42 g/mol
LogP5.46
Rot. Bonds5

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

3-cyclopropyl-4-phenyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (PubChem CID 31131524) has the molecular formula C19H16F3N3S and a molecular weight of 375.42 g/mol. Its IUPAC name is 3-cyclopropyl-4-phenyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopropyl-4-phenyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
PubChem CID31131524
Molecular FormulaC19H16F3N3S
Molecular Weight375.42 g/mol
Exact Mass375.10
IUPAC Name3-cyclopropyl-4-phenyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESFC(F)(F)c1ccccc1CSc1nnc(C2CC2)n1-c1ccccc1
InChIInChI=1S/C19H16F3N3S/c20-19(21,22)16-9-5-4-6-14(16)12-26-18-24-23-17(13-10-11-13)25(18)15-7-2-1-3-8-15/h1-9,13H,10-12H2
InChIKeyYHJDSVDVYHLKHD-UHFFFAOYSA-N
XLogP5.46
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.42
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclohexyl-4-prop-2-enyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 7215074
4-phenyl-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 8896274
3-cyclopropyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-phenyl-1,2,4-triazole
CID 112784148
4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 27208163
3-benzylsulfanyl-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799246
3-cyclopropyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 112802992
2-[[5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 42799260
2-[(5-cyclobutyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391713
1-(azepan-1-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2637094
4-cyclopropyl-3-thiophen-2-yl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 7649306
6-chloro-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyridine
CID 40583645
3-cyclopentylsulfanyl-5-cyclopropyl-4-phenyl-1,2,4-triazole
CID 52724779

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-phenyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-cyclopropyl-4-phenyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (CID 31131524) is 3-cyclopropyl-4-phenyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-cyclopropyl-4-phenyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-cyclopropyl-4-phenyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is FC(F)(F)c1ccccc1CSc1nnc(C2CC2)n1-c1ccccc1.
What is the InChIKey of 3-cyclopropyl-4-phenyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is YHJDSVDVYHLKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3S/c20-19(21,22)16-9-5-4-6-14(16)12-26-18-24-23-17(13-10-11-13)25(18)15-7-2-1-3-8-15/h1-9,13H,10-12H2.
What are the key properties of 3-cyclopropyl-4-phenyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
3-cyclopropyl-4-phenyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 375.42 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-phenyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 31131524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).