N-benzyl-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H23N5O2S — CID 646865

IUPACN-benzyl-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccncc2)n1CC1CCCO1)NCc1ccccc1
InChIInChI=1S/C21H23N5O2S/c27-19(23-13-16-5-2-1-3-6-16)15-29-21-25-24-20(17-8-10-22-11-9-17)26(21)14-18-7-4-12-28-18/h1-3,5-6,8-11,18H,4,7,12-15H2,(H,23,27)
InChIKeyURCZIKPZWGNYLU-UHFFFAOYSA-N
MW409.52 g/mol
LogP2.93
Rot. Bonds8

About N-benzyl-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-benzyl-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 646865) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is N-benzyl-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID646865
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC NameN-benzyl-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccncc2)n1CC1CCCO1)NCc1ccccc1
InChIInChI=1S/C21H23N5O2S/c27-19(23-13-16-5-2-1-3-6-16)15-29-21-25-24-20(17-8-10-22-11-9-17)26(21)14-18-7-4-12-28-18/h1-3,5-6,8-11,18H,4,7,12-15H2,(H,23,27)
InChIKeyURCZIKPZWGNYLU-UHFFFAOYSA-N
XLogP2.93
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-benzyl-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-((4-ET-5-(2-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-methylphenyl)acetamide
CID 1990711
1-Morpholin-4-yl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 893404
N-cyclopentyl-2-(4-methyl-5-(4-pyridyl)(1,2,4-triazol-3-ylthio))acetamide
CID 1154997
N-(4-methylphenyl)-2-[methyl-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 2503967
2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3168429
2-(4-Butyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-cyclopropyl-acetamide
CID 3212533
2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
CID 6884109
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N'-[(1E)-1-(pyridin-4-yl)ethylidene]acetohydrazide
CID 5805048
2-(4-Phenethyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-piperidin-1-yl-ethanone
CID 645730
2-[4-(2-Ethyl-phenyl)-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-methyl-acetamide
CID 646117
2-(4-Benzyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-morpholin-4-yl-ethanone
CID 646887
N-cyclohexyl-2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 647373

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 646865) is N-benzyl-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccncc2)n1CC1CCCO1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is URCZIKPZWGNYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c27-19(23-13-16-5-2-1-3-6-16)15-29-21-25-24-20(17-8-10-22-11-9-17)26(21)14-18-7-4-12-28-18/h1-3,5-6,8-11,18H,4,7,12-15H2,(H,23,27).
What are the key properties of N-benzyl-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzyl-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 409.52 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 646865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).