5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylic acid

C8H7N3O3S — CID 16782583

IUPAC5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CSc2ncn[nH]2)o1
InChIInChI=1S/C8H7N3O3S/c12-7(13)6-2-1-5(14-6)3-15-8-9-4-10-11-8/h1-2,4H,3H2,(H,12,13)(H,9,10,11)
InChIKeyGNWPFJRHXNYZJV-UHFFFAOYSA-N
MW225.23 g/mol
LogP1.39
Rot. Bonds4

About 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylic acid

5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylic acid (PubChem CID 16782583) has the molecular formula C8H7N3O3S and a molecular weight of 225.23 g/mol. Its IUPAC name is 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylic acid
PubChem CID16782583
Molecular FormulaC8H7N3O3S
Molecular Weight225.23 g/mol
Exact Mass225.02
IUPAC Name5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CSc2ncn[nH]2)o1
InChIInChI=1S/C8H7N3O3S/c12-7(13)6-2-1-5(14-6)3-15-8-9-4-10-11-8/h1-2,4H,3H2,(H,12,13)(H,9,10,11)
InChIKeyGNWPFJRHXNYZJV-UHFFFAOYSA-N
XLogP1.39
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.23
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylate
CID 660624
5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid
CID 28914515
2-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-3-carboxylic acid
CID 43477282
N-[(5-methylpyrazin-2-yl)methyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide
CID 50954012
N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide
CID 124755754
5-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]furan-2-carboxylic acid
CID 63317708
N-[(3R,4S)-4-methoxyoxolan-3-yl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide
CID 133121555
(3-pyridin-3-ylazetidin-1-yl)-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]methanone
CID 56913188
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide
CID 91834470
(5R)-7-methyl-2-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
CID 95220033
N-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide
CID 50948922
N-[[5-(methoxymethyl)pyrazolidin-3-yl]methyl]-N-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide
CID 75595329

Frequently Asked Questions

What is the IUPAC name of 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylic acid?
The IUPAC name of 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylic acid (CID 16782583) is 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylic acid is O=C(O)c1ccc(CSc2ncn[nH]2)o1.
What is the InChIKey of 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylic acid?
The InChIKey is GNWPFJRHXNYZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O3S/c12-7(13)6-2-1-5(14-6)3-15-8-9-4-10-11-8/h1-2,4H,3H2,(H,12,13)(H,9,10,11).
What are the key properties of 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylic acid?
5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylic acid has a molecular weight of 225.23 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylic acid is sourced from PubChem (CID 16782583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).