N-(3-butoxypropyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C23H28N4O2S — CID 30285041

IUPACN-(3-butoxypropyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCCOCCCNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C23H28N4O2S/c1-2-3-16-29-17-10-15-24-21(28)18-30-23-26-25-22(19-11-6-4-7-12-19)27(23)20-13-8-5-9-14-20/h4-9,11-14H,2-3,10,15-18H2,1H3,(H,24,28)
InChIKeySSNAJRBEFHAVFB-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.35
Rot. Bonds12

About N-(3-butoxypropyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(3-butoxypropyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 30285041) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-(3-butoxypropyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-butoxypropyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID30285041
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC NameN-(3-butoxypropyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCCOCCCNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C23H28N4O2S/c1-2-3-16-29-17-10-15-24-21(28)18-30-23-26-25-22(19-11-6-4-7-12-19)27(23)20-13-8-5-9-14-20/h4-9,11-14H,2-3,10,15-18H2,1H3,(H,24,28)
InChIKeySSNAJRBEFHAVFB-UHFFFAOYSA-N
XLogP4.35
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-pentylacetamide
CID 17483969
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hexylacetamide
CID 40670280
N-[3-(cyclopropylmethoxy)propyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55410137
N-(2-hydroxyethyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46267489
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(ethoxymethyl)phenyl]methyl]acetamide
CID 37357936
2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 42741523
N-(3-methylbutyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42741662
N-[(4-methylphenyl)methyl]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2967319
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 41232336
2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 2216249
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-pentoxyphenyl)methylideneamino]acetamide
CID 3709783
3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 4006269

Frequently Asked Questions

What is the IUPAC name of N-(3-butoxypropyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-butoxypropyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 30285041) is N-(3-butoxypropyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-butoxypropyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-butoxypropyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCCOCCCNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of N-(3-butoxypropyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is SSNAJRBEFHAVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-2-3-16-29-17-10-15-24-21(28)18-30-23-26-25-22(19-11-6-4-7-12-19)27(23)20-13-8-5-9-14-20/h4-9,11-14H,2-3,10,15-18H2,1H3,(H,24,28).
What are the key properties of N-(3-butoxypropyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-butoxypropyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 424.57 g/mol, XLogP of 4.35, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butoxypropyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 30285041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).