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

C12H8F3N3OS — CID 2743303

IUPAC3-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESC#CCSc1n[nH]c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H8F3N3OS/c1-2-6-20-11-17-16-10(19)18(11)9-5-3-4-8(7-9)12(13,14)15/h1,3-5,7H,6H2,(H,16,19)
InChIKeyFMEMQXHYERKXEB-UHFFFAOYSA-N
MW299.28 g/mol
LogP2.30
Rot. Bonds3

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

3-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 2743303) has the molecular formula C12H8F3N3OS and a molecular weight of 299.28 g/mol. Its IUPAC name is 3-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID2743303
Molecular FormulaC12H8F3N3OS
Molecular Weight299.28 g/mol
Exact Mass299.03
IUPAC Name3-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESC#CCSc1n[nH]c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H8F3N3OS/c1-2-6-20-11-17-16-10(19)18(11)9-5-3-4-8(7-9)12(13,14)15/h1,3-5,7H,6H2,(H,16,19)
InChIKeyFMEMQXHYERKXEB-UHFFFAOYSA-N
XLogP2.30
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(3,4-dimethoxyphenyl)methyl]-5-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 2732223
1,3-bis[3-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-one
CID 11362239
2-[[5-oxo-4-(3-propan-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896570
3-amino-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 64571294
5-bromo-6-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione
CID 158849124
4-prop-2-ynyl-1-[3-(trifluoromethyl)phenyl]piperazine-2,6-dione
CID 154285486
7-chloro-3-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-2-one
CID 117206797
4-hydroxy-5-(2-methylsulfanylethyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-one
CID 54282779
2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]imidazole-4-carbaldehyde
CID 102201293
2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2609410
2-prop-2-ynylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanone
CID 19972096
3-[(2-ethylphenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
CID 2810714

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one (CID 2743303) is 3-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one is C#CCSc1n[nH]c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is FMEMQXHYERKXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3OS/c1-2-6-20-11-17-16-10(19)18(11)9-5-3-4-8(7-9)12(13,14)15/h1,3-5,7H,6H2,(H,16,19).
What are the key properties of 3-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
3-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 299.28 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2743303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).