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

C17H18N4O2S2 — CID 27859340

IUPACN-[2-(3-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
SMILESCc1cccc(OCCNC(=O)Cn2c(-c3cccs3)n[nH]c2=S)c1
InChIInChI=1S/C17H18N4O2S2/c1-12-4-2-5-13(10-12)23-8-7-18-15(22)11-21-16(19-20-17(21)24)14-6-3-9-25-14/h2-6,9-10H,7-8,11H2,1H3,(H,18,22)(H,20,24)
InChIKeyDXOLIEFRZSHSPG-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.17
Rot. Bonds7

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

N-[2-(3-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 27859340) has the molecular formula C17H18N4O2S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is N-[2-(3-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID27859340
Molecular FormulaC17H18N4O2S2
Molecular Weight374.49 g/mol
Exact Mass374.09
IUPAC NameN-[2-(3-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
SMILESCc1cccc(OCCNC(=O)Cn2c(-c3cccs3)n[nH]c2=S)c1
InChIInChI=1S/C17H18N4O2S2/c1-12-4-2-5-13(10-12)23-8-7-18-15(22)11-21-16(19-20-17(21)24)14-6-3-9-25-14/h2-6,9-10H,7-8,11H2,1H3,(H,18,22)(H,20,24)
InChIKeyDXOLIEFRZSHSPG-UHFFFAOYSA-N
XLogP3.17
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-fluorophenoxy)ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 46433235
N-[2-(4-tert-butylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24548404
N-[2-(N-methylanilino)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 17450006
N-(2,4-dimethylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 36704967
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide
CID 60551455
N-[2-(2,4-dimethylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24549684
N-(3-methylbutan-2-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 46666252
N-(6-methyl-2-pyridinyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 17425112
N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 18119310
2-(4-methoxyphenyl)-N'-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]acetohydrazide
CID 24553899
N-(1-naphthalen-2-ylethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 46599170
N-[4-(4-ethoxyphenoxy)phenyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 24575664

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-[2-(3-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide (CID 27859340) is N-[2-(3-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-[2-(3-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-[2-(3-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide is Cc1cccc(OCCNC(=O)Cn2c(-c3cccs3)n[nH]c2=S)c1.
What is the InChIKey of N-[2-(3-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is DXOLIEFRZSHSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S2/c1-12-4-2-5-13(10-12)23-8-7-18-15(22)11-21-16(19-20-17(21)24)14-6-3-9-25-14/h2-6,9-10H,7-8,11H2,1H3,(H,18,22)(H,20,24).
What are the key properties of N-[2-(3-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
N-[2-(3-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 374.49 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 27859340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).