2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)phenyl]acetonitrile

C13H13N5O2S — CID 79203685

IUPAC2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)phenyl]acetonitrile
SMILESN#CCc1ccc(S(=O)(=O)N2CCn3cnnc3C2)cc1
InChIInChI=1S/C13H13N5O2S/c14-6-5-11-1-3-12(4-2-11)21(19,20)18-8-7-17-10-15-16-13(17)9-18/h1-4,10H,5,7-9H2
InChIKeyUOCTXAPVIACVNC-UHFFFAOYSA-N
MW303.35 g/mol
LogP0.55
Rot. Bonds3

About 2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)phenyl]acetonitrile

2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)phenyl]acetonitrile (PubChem CID 79203685) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is 2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)phenyl]acetonitrile
PubChem CID79203685
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC Name2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)phenyl]acetonitrile
SMILESN#CCc1ccc(S(=O)(=O)N2CCn3cnnc3C2)cc1
InChIInChI=1S/C13H13N5O2S/c14-6-5-11-1-3-12(4-2-11)21(19,20)18-8-7-17-10-15-16-13(17)9-18/h1-4,10H,5,7-9H2
InChIKeyUOCTXAPVIACVNC-UHFFFAOYSA-N
XLogP0.55
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)phenyl]acetonitrile with MolForge

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Related Compounds

7-(4-bromophenyl)sulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 63934102
5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-N-methylpyridin-2-amine
CID 64575679
[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonylmethyl)phenyl]methanamine
CID 64575404
2-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 79410030
2-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]acetonitrile
CID 103947030
1-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)phenyl]ethanol
CID 64576058
2-[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]acetonitrile
CID 165180543
2-[4-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 79185826
2-[4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 103721169
2-[4-(3,4-dimethylpiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 115872304
2-[4-(4-ethyl-3-methylpiperazin-1-yl)sulfonylphenyl]acetonitrile
CID 79203535
2-[4-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 79195551

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)phenyl]acetonitrile (CID 79203685) is 2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)phenyl]acetonitrile is N#CCc1ccc(S(=O)(=O)N2CCn3cnnc3C2)cc1.
What is the InChIKey of 2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)phenyl]acetonitrile?
The InChIKey is UOCTXAPVIACVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c14-6-5-11-1-3-12(4-2-11)21(19,20)18-8-7-17-10-15-16-13(17)9-18/h1-4,10H,5,7-9H2.
What are the key properties of 2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)phenyl]acetonitrile?
2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)phenyl]acetonitrile has a molecular weight of 303.35 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)phenyl]acetonitrile is sourced from PubChem (CID 79203685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).