N-[[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]acetamide

C19H18N4O2S — CID 17395719

IUPACN-[[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C(=O)CSc2n[nH]c(-c3ccccc3)n2)cc1
InChIInChI=1S/C19H18N4O2S/c1-13(24)20-11-14-7-9-15(10-8-14)17(25)12-26-19-21-18(22-23-19)16-5-3-2-4-6-16/h2-10H,11-12H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyRGFCQSSHMAJVQO-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.08
Rot. Bonds7

About N-[[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]acetamide

N-[[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]acetamide (PubChem CID 17395719) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is N-[[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]acetamide
PubChem CID17395719
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC NameN-[[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C(=O)CSc2n[nH]c(-c3ccccc3)n2)cc1
InChIInChI=1S/C19H18N4O2S/c1-13(24)20-11-14-7-9-15(10-8-14)17(25)12-26-19-21-18(22-23-19)16-5-3-2-4-6-16/h2-10H,11-12H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyRGFCQSSHMAJVQO-UHFFFAOYSA-N
XLogP3.08
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide
CID 17433213
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 7897833
1-(3,4-dimethoxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1117232
N-[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]hexanamide
CID 7908419
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)ethanone
CID 7914299
1-(4-methylphenyl)-2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 92644495
N-[4-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide
CID 4855500
N,N-dimethyl-2-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 8848712
1-(2,4-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 772030
N-(benzylcarbamoyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7906357
N-[[5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophen-2-yl]methyl]acetamide
CID 8011296
N-(2-phenylethyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3299041

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]acetamide (CID 17395719) is N-[[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]acetamide is CC(=O)NCc1ccc(C(=O)CSc2n[nH]c(-c3ccccc3)n2)cc1.
What is the InChIKey of N-[[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]acetamide?
The InChIKey is RGFCQSSHMAJVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-13(24)20-11-14-7-9-15(10-8-14)17(25)12-26-19-21-18(22-23-19)16-5-3-2-4-6-16/h2-10H,11-12H2,1H3,(H,20,24)(H,21,22,23).
What are the key properties of N-[[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]acetamide?
N-[[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]acetamide has a molecular weight of 366.45 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]acetamide is sourced from PubChem (CID 17395719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).