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

C20H20N4O2S — CID 17433213

IUPACN-[2-[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccc(C(=O)CSc2n[nH]c(-c3ccccc3)n2)cc1
InChIInChI=1S/C20H20N4O2S/c1-14(25)21-12-11-15-7-9-16(10-8-15)18(26)13-27-20-22-19(23-24-20)17-5-3-2-4-6-17/h2-10H,11-13H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyNRFIOZWIFXIDAZ-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.13
Rot. Bonds8

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

N-[2-[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide (PubChem CID 17433213) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is N-[2-[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide
PubChem CID17433213
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC NameN-[2-[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccc(C(=O)CSc2n[nH]c(-c3ccccc3)n2)cc1
InChIInChI=1S/C20H20N4O2S/c1-14(25)21-12-11-15-7-9-16(10-8-15)18(26)13-27-20-22-19(23-24-20)17-5-3-2-4-6-17/h2-10H,11-13H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyNRFIOZWIFXIDAZ-UHFFFAOYSA-N
XLogP3.13
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]acetamide
CID 17395719
N-(2-phenylethyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3299041
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 7897833
N-[2-(4-methoxyphenyl)ethyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2667335
N-[2-[4-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]phenyl]ethyl]acetamide
CID 156510841
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)ethanone
CID 7914299
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2667389
1-(3,4-dimethoxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1117232
1-(4-chlorophenyl)-2-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2743443
N-[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]hexanamide
CID 7908419
N-[2-(4-chlorophenyl)ethyl]-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 132858035
1-(4-methylphenyl)-2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 92644495

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide?
The IUPAC name of N-[2-[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide (CID 17433213) is N-[2-[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[2-[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide is CC(=O)NCCc1ccc(C(=O)CSc2n[nH]c(-c3ccccc3)n2)cc1.
What is the InChIKey of N-[2-[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide?
The InChIKey is NRFIOZWIFXIDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-14(25)21-12-11-15-7-9-16(10-8-15)18(26)13-27-20-22-19(23-24-20)17-5-3-2-4-6-17/h2-10H,11-13H2,1H3,(H,21,25)(H,22,23,24).
What are the key properties of N-[2-[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide?
N-[2-[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide has a molecular weight of 380.47 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 17433213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).