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

C17H15N4O2S- — CID 7116645

IUPAC2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESO=C([O-])CSc1nnc(-c2ccncc2)n1CCc1ccccc1
InChIInChI=1S/C17H16N4O2S/c22-15(23)12-24-17-20-19-16(14-6-9-18-10-7-14)21(17)11-8-13-4-2-1-3-5-13/h1-7,9-10H,8,11-12H2,(H,22,23)/p-1
InChIKeyWCUVNCSJFVQDAC-UHFFFAOYSA-M
MW339.40 g/mol
LogP1.42
Rot. Bonds7

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

2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 7116645) has the molecular formula C17H15N4O2S- and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID7116645
Molecular FormulaC17H15N4O2S-
Molecular Weight339.40 g/mol
Exact Mass339.09
IUPAC Name2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESO=C([O-])CSc1nnc(-c2ccncc2)n1CCc1ccccc1
InChIInChI=1S/C17H16N4O2S/c22-15(23)12-24-17-20-19-16(14-6-9-18-10-7-14)21(17)11-8-13-4-2-1-3-5-13/h1-7,9-10H,8,11-12H2,(H,22,23)/p-1
InChIKeyWCUVNCSJFVQDAC-UHFFFAOYSA-M
XLogP1.42
TPSA83.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 7174259
ethyl 4-[[2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1162626
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 3531495
N-benzyl-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7988742
(2R)-N-(2,6-dimethylphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1432636
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1155009
2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7634280
2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2482787
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 40622774
4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine
CID 4596790
N-(4-methylphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1169007
N-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7681919

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of 2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 7116645) is 2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for 2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for 2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate is O=C([O-])CSc1nnc(-c2ccncc2)n1CCc1ccccc1.
What is the InChIKey of 2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is WCUVNCSJFVQDAC-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16N4O2S/c22-15(23)12-24-17-20-19-16(14-6-9-18-10-7-14)21(17)11-8-13-4-2-1-3-5-13/h1-7,9-10H,8,11-12H2,(H,22,23)/p-1.
What are the key properties of 2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 339.40 g/mol, XLogP of 1.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 7116645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).