N-(2-prop-2-enylsulfanylethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide

C12H16F3N5OS — CID 75421888

IUPACN-(2-prop-2-enylsulfanylethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
SMILESC=CCSCCNC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H16F3N5OS/c1-2-6-22-7-3-16-11(21)19-4-5-20-9(8-19)17-18-10(20)12(13,14)15/h2H,1,3-8H2,(H,16,21)
InChIKeyBSTVLSLEUPHXSU-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.74
Rot. Bonds5

About N-(2-prop-2-enylsulfanylethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide

N-(2-prop-2-enylsulfanylethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide (PubChem CID 75421888) has the molecular formula C12H16F3N5OS and a molecular weight of 335.36 g/mol. Its IUPAC name is N-(2-prop-2-enylsulfanylethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-(2-prop-2-enylsulfanylethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
PubChem CID75421888
Molecular FormulaC12H16F3N5OS
Molecular Weight335.36 g/mol
Exact Mass335.10
IUPAC NameN-(2-prop-2-enylsulfanylethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
SMILESC=CCSCCNC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H16F3N5OS/c1-2-6-22-7-3-16-11(21)19-4-5-20-9(8-19)17-18-10(20)12(13,14)15/h2H,1,3-8H2,(H,16,21)
InChIKeyBSTVLSLEUPHXSU-UHFFFAOYSA-N
XLogP1.74
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(prop-2-enylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 79280064
3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbothioic S-acid
CID 155331103
1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione
CID 64577522
N-[(3,4-dichlorophenyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 166243093
methyl 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 115642436
2-[4-(2-prop-2-enylsulfanylethylcarbamoyl)piperazin-1-yl]acetic acid
CID 106430579
N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 87107840
3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
CID 91956755
4-hydroxy-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
CID 79191312
2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopropane-1-carboxylic acid
CID 64575011
N-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]prop-2-en-1-amine
CID 64578692
3-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid
CID 64896950

Frequently Asked Questions

What is the IUPAC name of N-(2-prop-2-enylsulfanylethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
The IUPAC name of N-(2-prop-2-enylsulfanylethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide (CID 75421888) is N-(2-prop-2-enylsulfanylethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide.
What is the SMILES notation for N-(2-prop-2-enylsulfanylethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
The canonical SMILES for N-(2-prop-2-enylsulfanylethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide is C=CCSCCNC(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of N-(2-prop-2-enylsulfanylethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
The InChIKey is BSTVLSLEUPHXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5OS/c1-2-6-22-7-3-16-11(21)19-4-5-20-9(8-19)17-18-10(20)12(13,14)15/h2H,1,3-8H2,(H,16,21).
What are the key properties of N-(2-prop-2-enylsulfanylethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
N-(2-prop-2-enylsulfanylethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide has a molecular weight of 335.36 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-prop-2-enylsulfanylethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide is sourced from PubChem (CID 75421888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).