6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carboxylic acid

C10H10N4O2S — CID 106903513

IUPAC6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carboxylic acid
SMILESCc1nc(SCc2cccc(C(=O)O)n2)n[nH]1
InChIInChI=1S/C10H10N4O2S/c1-6-11-10(14-13-6)17-5-7-3-2-4-8(12-7)9(15)16/h2-4H,5H2,1H3,(H,15,16)(H,11,13,14)
InChIKeyHLUFRXHHZVAXJO-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.50
Rot. Bonds4

About 6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carboxylic acid

6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carboxylic acid (PubChem CID 106903513) has the molecular formula C10H10N4O2S and a molecular weight of 250.28 g/mol. Its IUPAC name is 6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carboxylic acid
PubChem CID106903513
Molecular FormulaC10H10N4O2S
Molecular Weight250.28 g/mol
Exact Mass250.05
IUPAC Name6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carboxylic acid
SMILESCc1nc(SCc2cccc(C(=O)O)n2)n[nH]1
InChIInChI=1S/C10H10N4O2S/c1-6-11-10(14-13-6)17-5-7-3-2-4-8(12-7)9(15)16/h2-4H,5H2,1H3,(H,15,16)(H,11,13,14)
InChIKeyHLUFRXHHZVAXJO-UHFFFAOYSA-N
XLogP1.50
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid
CID 28914831
[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid
CID 54969387
2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid
CID 105345175
6-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106903489
6-(1,3-thiazol-2-ylsulfanylmethyl)pyridine-2-carboxylic acid
CID 106903496
6-(2,3-dihydroxypropylsulfanylmethyl)pyridine-2-carboxylic acid
CID 106903570
1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid
CID 61318735
6-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]pyridine-2-carbohydrazide
CID 106909697
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-ylethanone
CID 735666
6-(hydroxymethyl)pyridine-2-carboxylic acid;hydrochloride
CID 146675255
6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106903508
6-[(4-amino-2-bromophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106903581

Frequently Asked Questions

What is the IUPAC name of 6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carboxylic acid (CID 106903513) is 6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carboxylic acid is Cc1nc(SCc2cccc(C(=O)O)n2)n[nH]1.
What is the InChIKey of 6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carboxylic acid?
The InChIKey is HLUFRXHHZVAXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S/c1-6-11-10(14-13-6)17-5-7-3-2-4-8(12-7)9(15)16/h2-4H,5H2,1H3,(H,15,16)(H,11,13,14).
What are the key properties of 6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carboxylic acid?
6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carboxylic acid has a molecular weight of 250.28 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 106903513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).