2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate

C10H9N4O2S- — CID 7174259

IUPAC2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCn1c(SCC(=O)[O-])nnc1-c1ccncc1
InChIInChI=1S/C10H10N4O2S/c1-14-9(7-2-4-11-5-3-7)12-13-10(14)17-6-8(15)16/h2-5H,6H2,1H3,(H,15,16)/p-1
InChIKeyTXVHHGJDWWVJKO-UHFFFAOYSA-M
MW249.28 g/mol
LogP-0.28
Rot. Bonds4

About 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate

2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 7174259) has the molecular formula C10H9N4O2S- and a molecular weight of 249.28 g/mol. Its IUPAC name is 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Name2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID7174259
Molecular FormulaC10H9N4O2S-
Molecular Weight249.28 g/mol
Exact Mass249.05
IUPAC Name2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCn1c(SCC(=O)[O-])nnc1-c1ccncc1
InChIInChI=1S/C10H10N4O2S/c1-14-9(7-2-4-11-5-3-7)12-13-10(14)17-6-8(15)16/h2-5H,6H2,1H3,(H,15,16)/p-1
InChIKeyTXVHHGJDWWVJKO-UHFFFAOYSA-M
XLogP-0.28
TPSA83.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
CID 39919356
1-(4-tert-butylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7906213
4-[4-methyl-5-[[4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1150565
N-methyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 2694799
2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7116645
1-(2,4-dimethylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7895141
N-(4-bromophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150570
1-[(2S)-2-methylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2699902
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6952093
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2111797
1-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7894963
N-(2-methylpropylcarbamoyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2641371

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 7174259) is 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is Cn1c(SCC(=O)[O-])nnc1-c1ccncc1.
What is the InChIKey of 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is TXVHHGJDWWVJKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10N4O2S/c1-14-9(7-2-4-11-5-3-7)12-13-10(14)17-6-8(15)16/h2-5H,6H2,1H3,(H,15,16)/p-1.
What are the key properties of 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 249.28 g/mol, XLogP of -0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 7174259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).