2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylic acid

C10H11N3O3S — CID 104602580

IUPAC2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylic acid
SMILESCc1oc(CSc2ncnn2C)cc1C(=O)O
InChIInChI=1S/C10H11N3O3S/c1-6-8(9(14)15)3-7(16-6)4-17-10-11-5-12-13(10)2/h3,5H,4H2,1-2H3,(H,14,15)
InChIKeyNRVRENVDVVGTSX-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.71
Rot. Bonds4

About 2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylic acid

2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylic acid (PubChem CID 104602580) has the molecular formula C10H11N3O3S and a molecular weight of 253.28 g/mol. Its IUPAC name is 2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylic acid
PubChem CID104602580
Molecular FormulaC10H11N3O3S
Molecular Weight253.28 g/mol
Exact Mass253.05
IUPAC Name2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylic acid
SMILESCc1oc(CSc2ncnn2C)cc1C(=O)O
InChIInChI=1S/C10H11N3O3S/c1-6-8(9(14)15)3-7(16-6)4-17-10-11-5-12-13(10)2/h3,5H,4H2,1-2H3,(H,14,15)
InChIKeyNRVRENVDVVGTSX-UHFFFAOYSA-N
XLogP1.71
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carbohydrazide
CID 104604223
2-methyl-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid
CID 43417411
2-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-3-carboxylic acid
CID 43477282
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylic acid
CID 104602563
2-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 106698744
4-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 114014769
5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 104604179
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid
CID 104602555
N-[[5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-yl]methyl]ethanamine
CID 104604770
5-[(4-bromophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43416917
5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43618208
5-[(4-methoxyphenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43416939

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylic acid (CID 104602580) is 2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylic acid is Cc1oc(CSc2ncnn2C)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylic acid?
The InChIKey is NRVRENVDVVGTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3S/c1-6-8(9(14)15)3-7(16-6)4-17-10-11-5-12-13(10)2/h3,5H,4H2,1-2H3,(H,14,15).
What are the key properties of 2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylic acid?
2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylic acid has a molecular weight of 253.28 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylic acid is sourced from PubChem (CID 104602580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).