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

C22H24N4O2S — CID 7908419

IUPACN-[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]hexanamide
SMILESCCCCCC(=O)Nc1ccc(C(=O)CSc2n[nH]c(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H24N4O2S/c1-2-3-5-10-20(28)23-18-13-11-16(12-14-18)19(27)15-29-22-24-21(25-26-22)17-8-6-4-7-9-17/h4,6-9,11-14H,2-3,5,10,15H2,1H3,(H,23,28)(H,24,25,26)
InChIKeySHEMGYLCEUOHRO-UHFFFAOYSA-N
MW408.53 g/mol
LogP4.97
Rot. Bonds10

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

N-[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]hexanamide (PubChem CID 7908419) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is N-[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]hexanamide.

Molecular Properties

Compound NameN-[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]hexanamide
PubChem CID7908419
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC NameN-[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]hexanamide
SMILESCCCCCC(=O)Nc1ccc(C(=O)CSc2n[nH]c(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H24N4O2S/c1-2-3-5-10-20(28)23-18-13-11-16(12-14-18)19(27)15-29-22-24-21(25-26-22)17-8-6-4-7-9-17/h4,6-9,11-14H,2-3,5,10,15H2,1H3,(H,23,28)(H,24,25,26)
InChIKeySHEMGYLCEUOHRO-UHFFFAOYSA-N
XLogP4.97
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide
CID 4855500
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 7897833
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3922681
N-[[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]acetamide
CID 17395719
N-[2-[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide
CID 17433213
1-(4-chlorophenyl)-2-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2743443
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pentoxyphenyl)acetamide
CID 4223817
1-(3,4-dimethoxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1117232
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)ethanone
CID 7914299
N-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
CID 2464859
2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 2927955
N,N-dimethyl-4-[[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 7818799

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]hexanamide?
The IUPAC name of N-[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]hexanamide (CID 7908419) is N-[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]hexanamide.
What is the SMILES notation for N-[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]hexanamide?
The canonical SMILES for N-[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]hexanamide is CCCCCC(=O)Nc1ccc(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]hexanamide?
The InChIKey is SHEMGYLCEUOHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-2-3-5-10-20(28)23-18-13-11-16(12-14-18)19(27)15-29-22-24-21(25-26-22)17-8-6-4-7-9-17/h4,6-9,11-14H,2-3,5,10,15H2,1H3,(H,23,28)(H,24,25,26).
What are the key properties of N-[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]hexanamide?
N-[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]hexanamide has a molecular weight of 408.53 g/mol, XLogP of 4.97, 10 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]hexanamide is sourced from PubChem (CID 7908419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).