7-(2-methylprop-2-enylsulfonyl)-8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

C16H17F3N4O2S — CID 91957095

IUPAC7-(2-methylprop-2-enylsulfonyl)-8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESC=C(C)CS(=O)(=O)N1CCn2c(nnc2C(F)(F)F)C1c1ccccc1
InChIInChI=1S/C16H17F3N4O2S/c1-11(2)10-26(24,25)23-9-8-22-14(20-21-15(22)16(17,18)19)13(23)12-6-4-3-5-7-12/h3-7,13H,1,8-10H2,2H3
InChIKeyLPEJJEHZNDVQTB-UHFFFAOYSA-N
MW386.40 g/mol
LogP2.61
Rot. Bonds4

About 7-(2-methylprop-2-enylsulfonyl)-8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

7-(2-methylprop-2-enylsulfonyl)-8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 91957095) has the molecular formula C16H17F3N4O2S and a molecular weight of 386.40 g/mol. Its IUPAC name is 7-(2-methylprop-2-enylsulfonyl)-8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name7-(2-methylprop-2-enylsulfonyl)-8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID91957095
Molecular FormulaC16H17F3N4O2S
Molecular Weight386.40 g/mol
Exact Mass386.10
IUPAC Name7-(2-methylprop-2-enylsulfonyl)-8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESC=C(C)CS(=O)(=O)N1CCn2c(nnc2C(F)(F)F)C1c1ccccc1
InChIInChI=1S/C16H17F3N4O2S/c1-11(2)10-26(24,25)23-9-8-22-14(20-21-15(22)16(17,18)19)13(23)12-6-4-3-5-7-12/h3-7,13H,1,8-10H2,2H3
InChIKeyLPEJJEHZNDVQTB-UHFFFAOYSA-N
XLogP2.61
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-Methyl-5-(3-methylphenyl)-1,2,4-triazol-1-yl]methyl]-4-methylsulfonylpiperazine
CID 53549998
(4aR*,7aS*)-1-benzyl-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72855783
1-[(2-Fluorophenyl)methanesulfonyl]-4-[3-(propan-2-YL)-4H-1,2,4-triazol-4-YL]piperidine
CID 91914726
N-[[7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]methanesulfonamide
CID 97381573
14-(4-Fluorophenyl)-8-methylsulfonyl-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene
CID 110201182
CID 134799221
CID 134799221
2-(4-Benzyl-1,2,4-triazol-3-yl)-1-methylsulfonylpiperidine
CID 87052239
2-(4-benzyl-4H-1,2,4-triazol-3-yl)-1-(cyclopropylsulfonyl)piperidine
CID 87052240
1-(Cyclopropanesulfonyl)-4-(3-phenyl-4H-1,2,4-triazol-4-YL)piperidine
CID 91904971
CID 134787656
CID 134787656
CID 134793690
CID 134793690
CID 134794876
CID 134794876

Frequently Asked Questions

What is the IUPAC name of 7-(2-methylprop-2-enylsulfonyl)-8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 7-(2-methylprop-2-enylsulfonyl)-8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 91957095) is 7-(2-methylprop-2-enylsulfonyl)-8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 7-(2-methylprop-2-enylsulfonyl)-8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 7-(2-methylprop-2-enylsulfonyl)-8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is C=C(C)CS(=O)(=O)N1CCn2c(nnc2C(F)(F)F)C1c1ccccc1.
What is the InChIKey of 7-(2-methylprop-2-enylsulfonyl)-8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is LPEJJEHZNDVQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O2S/c1-11(2)10-26(24,25)23-9-8-22-14(20-21-15(22)16(17,18)19)13(23)12-6-4-3-5-7-12/h3-7,13H,1,8-10H2,2H3.
What are the key properties of 7-(2-methylprop-2-enylsulfonyl)-8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
7-(2-methylprop-2-enylsulfonyl)-8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 386.40 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylprop-2-enylsulfonyl)-8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 91957095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).