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

C10H11N5O2S3 — CID 106271349

IUPAC5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)thiophene-2-carbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)N2CCn3cnnc3C2)s1
InChIInChI=1S/C10H11N5O2S3/c11-10(18)7-1-2-9(19-7)20(16,17)15-4-3-14-6-12-13-8(14)5-15/h1-2,6H,3-5H2,(H2,11,18)
InChIKeyZYCWYCNLESULIU-UHFFFAOYSA-N
MW329.43 g/mol
LogP0.18
Rot. Bonds3

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

5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)thiophene-2-carbothioamide (PubChem CID 106271349) has the molecular formula C10H11N5O2S3 and a molecular weight of 329.43 g/mol. Its IUPAC name is 5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)thiophene-2-carbothioamide.

Molecular Properties

Compound Name5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)thiophene-2-carbothioamide
PubChem CID106271349
Molecular FormulaC10H11N5O2S3
Molecular Weight329.43 g/mol
Exact Mass329.01
IUPAC Name5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)thiophene-2-carbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)N2CCn3cnnc3C2)s1
InChIInChI=1S/C10H11N5O2S3/c11-10(18)7-1-2-9(19-7)20(16,17)15-4-3-14-6-12-13-8(14)5-15/h1-2,6H,3-5H2,(H2,11,18)
InChIKeyZYCWYCNLESULIU-UHFFFAOYSA-N
XLogP0.18
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]sulfonyl]thiophene-2-carbothioamide
CID 106272011
N-[1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidin-4-yl]acetamide
CID 106271713
2-bromo-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-4-fluoroaniline
CID 116530404
7-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 63933684
3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-4-methoxyaniline
CID 64575566
5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylthiophene-2-carbothioamide
CID 106271931
2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)phenyl]acetonitrile
CID 79203685
5-(2-methylpyrrolidin-1-yl)sulfonylthiophene-2-carbothioamide
CID 106270508
methyl 1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 106271625
5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-N-methylpyridin-2-amine
CID 64575679
3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-N-methylpyridin-2-amine
CID 64575485

Frequently Asked Questions

What is the IUPAC name of 5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)thiophene-2-carbothioamide?
The IUPAC name of 5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)thiophene-2-carbothioamide (CID 106271349) is 5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)thiophene-2-carbothioamide.
What is the SMILES notation for 5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)thiophene-2-carbothioamide?
The canonical SMILES for 5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)thiophene-2-carbothioamide is NC(=S)c1ccc(S(=O)(=O)N2CCn3cnnc3C2)s1.
What is the InChIKey of 5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)thiophene-2-carbothioamide?
The InChIKey is ZYCWYCNLESULIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O2S3/c11-10(18)7-1-2-9(19-7)20(16,17)15-4-3-14-6-12-13-8(14)5-15/h1-2,6H,3-5H2,(H2,11,18).
What are the key properties of 5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)thiophene-2-carbothioamide?
5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)thiophene-2-carbothioamide has a molecular weight of 329.43 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)thiophene-2-carbothioamide is sourced from PubChem (CID 106271349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).