N-(1-methoxypropan-2-yl)-2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H22N4O2S — CID 17445617

IUPACN-(1-methoxypropan-2-yl)-2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCC(C)NC(=O)CSc1n[nH]c(/C=C/c2ccccc2C)n1
InChIInChI=1S/C17H22N4O2S/c1-12-6-4-5-7-14(12)8-9-15-19-17(21-20-15)24-11-16(22)18-13(2)10-23-3/h4-9,13H,10-11H2,1-3H3,(H,18,22)(H,19,20,21)/b9-8+
InChIKeyKYBPJWADVWWLIH-CMDGGOBGSA-N
MW346.46 g/mol
LogP2.53
Rot. Bonds8

About N-(1-methoxypropan-2-yl)-2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1-methoxypropan-2-yl)-2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17445617) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-(1-methoxypropan-2-yl)-2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-methoxypropan-2-yl)-2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID17445617
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameN-(1-methoxypropan-2-yl)-2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCC(C)NC(=O)CSc1n[nH]c(/C=C/c2ccccc2C)n1
InChIInChI=1S/C17H22N4O2S/c1-12-6-4-5-7-14(12)8-9-15-19-17(21-20-15)24-11-16(22)18-13(2)10-23-3/h4-9,13H,10-11H2,1-3H3,(H,18,22)(H,19,20,21)/b9-8+
InChIKeyKYBPJWADVWWLIH-CMDGGOBGSA-N
XLogP2.53
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethylthiophen-2-yl)acetamide
CID 166214359
N-(2-methyl-1-phenylpropyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55518681
2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
CID 24619367
N-[(2S)-1-methoxypropan-2-yl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7897708
N-(1-methoxypropan-2-yl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 18079402
N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24607940
N-ethyl-N-(2-methylphenyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55518599
2-(8-chloronaphthalen-1-yl)sulfanyl-N-(1-methoxypropan-2-yl)acetamide
CID 51144283
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2339861
2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide
CID 16620259
N-[1-(2-methylphenoxy)propan-2-yl]-2-phenylsulfanylacetamide
CID 132650617
2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7045795

Frequently Asked Questions

What is the IUPAC name of N-(1-methoxypropan-2-yl)-2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1-methoxypropan-2-yl)-2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17445617) is N-(1-methoxypropan-2-yl)-2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1-methoxypropan-2-yl)-2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1-methoxypropan-2-yl)-2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is COCC(C)NC(=O)CSc1n[nH]c(/C=C/c2ccccc2C)n1.
What is the InChIKey of N-(1-methoxypropan-2-yl)-2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KYBPJWADVWWLIH-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-12-6-4-5-7-14(12)8-9-15-19-17(21-20-15)24-11-16(22)18-13(2)10-23-3/h4-9,13H,10-11H2,1-3H3,(H,18,22)(H,19,20,21)/b9-8+.
What are the key properties of N-(1-methoxypropan-2-yl)-2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1-methoxypropan-2-yl)-2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 346.46 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxypropan-2-yl)-2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17445617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).