N-[2-(3-methylbutoxy)ethyl]-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H28N4O2S2 — CID 55876049

IUPACN-[2-(3-methylbutoxy)ethyl]-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)CCOCCNC(=O)CSc1nnc(Cc2cccs2)n1-c1ccccc1
InChIInChI=1S/C22H28N4O2S2/c1-17(2)10-12-28-13-11-23-21(27)16-30-22-25-24-20(15-19-9-6-14-29-19)26(22)18-7-4-3-5-8-18/h3-9,14,17H,10-13,15-16H2,1-2H3,(H,23,27)
InChIKeyFYVHUMRQPOVUQR-UHFFFAOYSA-N
MW444.63 g/mol
LogP4.19
Rot. Bonds12

About N-[2-(3-methylbutoxy)ethyl]-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-(3-methylbutoxy)ethyl]-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 55876049) has the molecular formula C22H28N4O2S2 and a molecular weight of 444.63 g/mol. Its IUPAC name is N-[2-(3-methylbutoxy)ethyl]-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(3-methylbutoxy)ethyl]-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID55876049
Molecular FormulaC22H28N4O2S2
Molecular Weight444.63 g/mol
Exact Mass444.17
IUPAC NameN-[2-(3-methylbutoxy)ethyl]-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)CCOCCNC(=O)CSc1nnc(Cc2cccs2)n1-c1ccccc1
InChIInChI=1S/C22H28N4O2S2/c1-17(2)10-12-28-13-11-23-21(27)16-30-22-25-24-20(15-19-9-6-14-29-19)26(22)18-7-4-3-5-8-18/h3-9,14,17H,10-13,15-16H2,1-2H3,(H,23,27)
InChIKeyFYVHUMRQPOVUQR-UHFFFAOYSA-N
XLogP4.19
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.63
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-pentyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40670199
N-[2-(3-methylphenoxy)ethyl]-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27737850
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 42414904
N-cyclopropyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40659734
N-(3,5-dimethoxyphenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55363313
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 2623440
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 2098990
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 7662630
N-[2-(3-methylbutoxy)ethyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 60529563
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41208476
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 8645026
1-(3,5-dimethylpiperidin-1-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55363441

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylbutoxy)ethyl]-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(3-methylbutoxy)ethyl]-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 55876049) is N-[2-(3-methylbutoxy)ethyl]-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(3-methylbutoxy)ethyl]-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(3-methylbutoxy)ethyl]-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)CCOCCNC(=O)CSc1nnc(Cc2cccs2)n1-c1ccccc1.
What is the InChIKey of N-[2-(3-methylbutoxy)ethyl]-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FYVHUMRQPOVUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S2/c1-17(2)10-12-28-13-11-23-21(27)16-30-22-25-24-20(15-19-9-6-14-29-19)26(22)18-7-4-3-5-8-18/h3-9,14,17H,10-13,15-16H2,1-2H3,(H,23,27).
What are the key properties of N-[2-(3-methylbutoxy)ethyl]-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-(3-methylbutoxy)ethyl]-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 444.63 g/mol, XLogP of 4.19, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylbutoxy)ethyl]-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 55876049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).