N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

C17H24N4O3S — CID 18104619

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C17H24N4O3S/c1-4-5-15-19-20-17(25)21(15)11-16(22)18-9-8-12-6-7-13(23-2)14(10-12)24-3/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,18,22)(H,20,25)
InChIKeyLYEMWLISXDNSFF-UHFFFAOYSA-N
MW364.47 g/mol
LogP2.27
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 18104619) has the molecular formula C17H24N4O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID18104619
Molecular FormulaC17H24N4O3S
Molecular Weight364.47 g/mol
Exact Mass364.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C17H24N4O3S/c1-4-5-15-19-20-17(25)21(15)11-16(22)18-9-8-12-6-7-13(23-2)14(10-12)24-3/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,18,22)(H,20,25)
InChIKeyLYEMWLISXDNSFF-UHFFFAOYSA-N
XLogP2.27
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 46480422
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 18117954
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 27883682
N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 56548263
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N-(pyridin-4-ylmethyl)acetamide
CID 47122715
2-(4-fluorophenyl)-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]acetohydrazide
CID 31726048
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
CID 28942362
N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide
CID 5073739
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methylphenyl)triazol-1-yl]acetamide
CID 166272884
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-ethoxyphenoxy)acetamide
CID 19177361
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 3408500
2-(2,6-dimethoxyphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2494853

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (CID 18104619) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is CCCc1n[nH]c(=S)n1CC(=O)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is LYEMWLISXDNSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S/c1-4-5-15-19-20-17(25)21(15)11-16(22)18-9-8-12-6-7-13(23-2)14(10-12)24-3/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,18,22)(H,20,25).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 364.47 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 18104619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).