2-[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide

C17H24N4O2S — CID 644545

IUPAC2-[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCOCCCn1c(SCC(=O)NC(C)C)nnc1-c1ccccc1
InChIInChI=1S/C17H24N4O2S/c1-13(2)18-15(22)12-24-17-20-19-16(14-8-5-4-6-9-14)21(17)10-7-11-23-3/h4-6,8-9,13H,7,10-12H2,1-3H3,(H,18,22)
InChIKeyGUKTVQDHJYWZLT-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.60
Rot. Bonds9

About 2-[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide

2-[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide (PubChem CID 644545) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 2-[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
PubChem CID644545
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name2-[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCOCCCn1c(SCC(=O)NC(C)C)nnc1-c1ccccc1
InChIInChI=1S/C17H24N4O2S/c1-13(2)18-15(22)12-24-17-20-19-16(14-8-5-4-6-9-14)21(17)10-7-11-23-3/h4-6,8-9,13H,7,10-12H2,1-3H3,(H,18,22)
InChIKeyGUKTVQDHJYWZLT-UHFFFAOYSA-N
XLogP2.60
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide with MolForge

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Related Compounds

N-Cyclopentyl-2-(4-methyl-5-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 861737
2-{[5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 1264577
Propan-2-yl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 4270681
2-[(5-benzyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 1021236
N-methyl-2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]acetamide
CID 1154379
2-[[4-Cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2469975
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2570546
methyl {[4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetate
CID 3555245
N-cyclopropyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4009084
N-(1,1-dioxothiolan-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4788414
2-[[4-Cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4881079
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5198713

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide (CID 644545) is 2-[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide is COCCCn1c(SCC(=O)NC(C)C)nnc1-c1ccccc1.
What is the InChIKey of 2-[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
The InChIKey is GUKTVQDHJYWZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-13(2)18-15(22)12-24-17-20-19-16(14-8-5-4-6-9-14)21(17)10-7-11-23-3/h4-6,8-9,13H,7,10-12H2,1-3H3,(H,18,22).
What are the key properties of 2-[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
2-[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide has a molecular weight of 348.47 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 644545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).