2-[[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C10H10N4O2S — CID 106753288

IUPAC2-[[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cc(-c2nc(SCC(=O)O)n[nH]2)ccn1
InChIInChI=1S/C10H10N4O2S/c1-6-4-7(2-3-11-6)9-12-10(14-13-9)17-5-8(15)16/h2-4H,5H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyRKIJZKXMDWUHJP-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.35
Rot. Bonds4

About 2-[[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 106753288) has the molecular formula C10H10N4O2S and a molecular weight of 250.28 g/mol. Its IUPAC name is 2-[[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID106753288
Molecular FormulaC10H10N4O2S
Molecular Weight250.28 g/mol
Exact Mass250.05
IUPAC Name2-[[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cc(-c2nc(SCC(=O)O)n[nH]2)ccn1
InChIInChI=1S/C10H10N4O2S/c1-6-4-7(2-3-11-6)9-12-10(14-13-9)17-5-8(15)16/h2-4H,5H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyRKIJZKXMDWUHJP-UHFFFAOYSA-N
XLogP1.35
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 ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28693241
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43342254
[3-(3H-benzimidazol-5-yl)-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-methoxyazanium
CID 144951706
1-[[5-(3,4-dihydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 137141190
1-[(5-quinolin-6-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 126610605
2-[[4-amino-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106753244
[3-bromo-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-hydroxyazanium
CID 144951551
2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 41133422
2-[[5-(3-bromo-5-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118478280
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 11278361
2-[[5-[5-(3,5-dichlorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118479914
1-(4-methylphenyl)-2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 92644495

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 106753288) is 2-[[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1cc(-c2nc(SCC(=O)O)n[nH]2)ccn1.
What is the InChIKey of 2-[[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is RKIJZKXMDWUHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S/c1-6-4-7(2-3-11-6)9-12-10(14-13-9)17-5-8(15)16/h2-4H,5H2,1H3,(H,15,16)(H,12,13,14).
What are the key properties of 2-[[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 250.28 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 106753288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).