2-[(5-thiophen-2-yl-1,2,4-triazin-3-yl)sulfanyl]acetic acid

C9H7N3O2S2 — CID 6417104

IUPAC2-[(5-thiophen-2-yl-1,2,4-triazin-3-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nncc(-c2cccs2)n1
InChIInChI=1S/C9H7N3O2S2/c13-8(14)5-16-9-11-6(4-10-12-9)7-2-1-3-15-7/h1-4H,5H2,(H,13,14)
InChIKeyJSXXSHGRFHBECU-UHFFFAOYSA-N
MW253.31 g/mol
LogP1.78
Rot. Bonds4

About 2-[(5-thiophen-2-yl-1,2,4-triazin-3-yl)sulfanyl]acetic acid

2-[(5-thiophen-2-yl-1,2,4-triazin-3-yl)sulfanyl]acetic acid (PubChem CID 6417104) has the molecular formula C9H7N3O2S2 and a molecular weight of 253.31 g/mol. Its IUPAC name is 2-[(5-thiophen-2-yl-1,2,4-triazin-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-thiophen-2-yl-1,2,4-triazin-3-yl)sulfanyl]acetic acid
PubChem CID6417104
Molecular FormulaC9H7N3O2S2
Molecular Weight253.31 g/mol
Exact Mass253.00
IUPAC Name2-[(5-thiophen-2-yl-1,2,4-triazin-3-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nncc(-c2cccs2)n1
InChIInChI=1S/C9H7N3O2S2/c13-8(14)5-16-9-11-6(4-10-12-9)7-2-1-3-15-7/h1-4H,5H2,(H,13,14)
InChIKeyJSXXSHGRFHBECU-UHFFFAOYSA-N
XLogP1.78
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5,6-dithiophen-2-yl-1,2,4-triazin-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 6492442
5-thiophen-2-yl-3-[6-[6-(5-thiophen-2-yl-1,2,4-triazin-3-yl)-2-pyridinyl]-2-pyridinyl]-1,2,4-triazine
CID 15440910
methyl 2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylacetate
CID 3804988
3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)sulfanylpropanoic acid
CID 82192387
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid
CID 2771875
2-[[3-cyano-4-thiophen-2-yl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
CID 627201
1-phenyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7457488
3-piperazin-1-yl-5-thiophen-2-yl-1,2,4-triazine
CID 82479940
3-(aminomethyl)-6-thiophen-2-ylpyrazine-2-carboxamide
CID 91466528
2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 6927999
2-[(2-thiophen-2-yl-1H-indol-3-yl)sulfanyl]acetic acid
CID 674281
2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)acetic acid
CID 62733596

Frequently Asked Questions

What is the IUPAC name of 2-[(5-thiophen-2-yl-1,2,4-triazin-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5-thiophen-2-yl-1,2,4-triazin-3-yl)sulfanyl]acetic acid (CID 6417104) is 2-[(5-thiophen-2-yl-1,2,4-triazin-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-thiophen-2-yl-1,2,4-triazin-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-thiophen-2-yl-1,2,4-triazin-3-yl)sulfanyl]acetic acid is O=C(O)CSc1nncc(-c2cccs2)n1.
What is the InChIKey of 2-[(5-thiophen-2-yl-1,2,4-triazin-3-yl)sulfanyl]acetic acid?
The InChIKey is JSXXSHGRFHBECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2S2/c13-8(14)5-16-9-11-6(4-10-12-9)7-2-1-3-15-7/h1-4H,5H2,(H,13,14).
What are the key properties of 2-[(5-thiophen-2-yl-1,2,4-triazin-3-yl)sulfanyl]acetic acid?
2-[(5-thiophen-2-yl-1,2,4-triazin-3-yl)sulfanyl]acetic acid has a molecular weight of 253.31 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-thiophen-2-yl-1,2,4-triazin-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 6417104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).