3-[(2-ethylphenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one

C18H16F3N3OS — CID 2810714

IUPAC3-[(2-ethylphenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESCCc1ccccc1CSc1n[nH]c(=O)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C18H16F3N3OS/c1-2-12-7-3-4-8-13(12)11-26-17-23-22-16(25)24(17)15-10-6-5-9-14(15)18(19,20)21/h3-10H,2,11H2,1H3,(H,22,25)
InChIKeyMOJYOGCTSTXQFD-UHFFFAOYSA-N
MW379.41 g/mol
LogP4.43
Rot. Bonds5

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

3-[(2-ethylphenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 2810714) has the molecular formula C18H16F3N3OS and a molecular weight of 379.41 g/mol. Its IUPAC name is 3-[(2-ethylphenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2-ethylphenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID2810714
Molecular FormulaC18H16F3N3OS
Molecular Weight379.41 g/mol
Exact Mass379.10
IUPAC Name3-[(2-ethylphenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESCCc1ccccc1CSc1n[nH]c(=O)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C18H16F3N3OS/c1-2-12-7-3-4-8-13(12)11-26-17-23-22-16(25)24(17)15-10-6-5-9-14(15)18(19,20)21/h3-10H,2,11H2,1H3,(H,22,25)
InChIKeyMOJYOGCTSTXQFD-UHFFFAOYSA-N
XLogP4.43
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
CID 2811639
3-(1-aminopropyl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
CID 102654948
3-[(2-ethylphenyl)methylsulfanyl]-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazol-5-one
CID 6931524
2-[[5-oxo-4-(2-propylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896002
3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 7455819
3-[(2-bromophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 60645617
1-methyl-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]imidazole
CID 47095383
4-(2-ethylphenyl)-3-[(S)-hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-one
CID 95144372
4-tert-butyl-3-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-one
CID 81445767
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 46621722
3-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
CID 2743303
1-(2-methylphenyl)-3,5-bis[2-(trifluoromethyl)phenyl]-1,3,5-triazinane-2,4,6-trione
CID 122415452

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylphenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2-ethylphenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one (CID 2810714) is 3-[(2-ethylphenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2-ethylphenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2-ethylphenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one is CCc1ccccc1CSc1n[nH]c(=O)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of 3-[(2-ethylphenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is MOJYOGCTSTXQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3OS/c1-2-12-7-3-4-8-13(12)11-26-17-23-22-16(25)24(17)15-10-6-5-9-14(15)18(19,20)21/h3-10H,2,11H2,1H3,(H,22,25).
What are the key properties of 3-[(2-ethylphenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
3-[(2-ethylphenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 379.41 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylphenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2810714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).