N-(2-phenylpropyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

C18H20N4OS2 — CID 51230882

IUPACN-(2-phenylpropyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESCC(CNC(=O)CCn1c(-c2cccs2)n[nH]c1=S)c1ccccc1
InChIInChI=1S/C18H20N4OS2/c1-13(14-6-3-2-4-7-14)12-19-16(23)9-10-22-17(20-21-18(22)24)15-8-5-11-25-15/h2-8,11,13H,9-10,12H2,1H3,(H,19,23)(H,21,24)
InChIKeyVYXSFCRUMPZWTG-UHFFFAOYSA-N
MW372.52 g/mol
LogP3.98
Rot. Bonds7

About N-(2-phenylpropyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

N-(2-phenylpropyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 51230882) has the molecular formula C18H20N4OS2 and a molecular weight of 372.52 g/mol. Its IUPAC name is N-(2-phenylpropyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound NameN-(2-phenylpropyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
PubChem CID51230882
Molecular FormulaC18H20N4OS2
Molecular Weight372.52 g/mol
Exact Mass372.11
IUPAC NameN-(2-phenylpropyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESCC(CNC(=O)CCn1c(-c2cccs2)n[nH]c1=S)c1ccccc1
InChIInChI=1S/C18H20N4OS2/c1-13(14-6-3-2-4-7-14)12-19-16(23)9-10-22-17(20-21-18(22)24)15-8-5-11-25-15/h2-8,11,13H,9-10,12H2,1H3,(H,19,23)(H,21,24)
InChIKeyVYXSFCRUMPZWTG-UHFFFAOYSA-N
XLogP3.98
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylbutyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 18107709
N-[2-(dimethylamino)-2-phenylethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 51273943
N-[2-(2-methylphenyl)ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 16574037
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 134056996
N-[(2R)-1-(2-chlorophenyl)propan-2-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 51949761
3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiophen-3-ylmethyl)propanamide
CID 55694179
3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiolan-2-ylmethyl)propanamide
CID 119033103
N-[1-(4-methoxyphenyl)-2-methylpropyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 78816978
N-[(4-bromothiophen-2-yl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 55866474
N-(4-ethylphenyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 16573371
N-[2-[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]ethyl]cyclohexanecarboxamide
CID 55855049
N-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 99813783

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylpropyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The IUPAC name of N-(2-phenylpropyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (CID 51230882) is N-(2-phenylpropyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for N-(2-phenylpropyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for N-(2-phenylpropyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is CC(CNC(=O)CCn1c(-c2cccs2)n[nH]c1=S)c1ccccc1.
What is the InChIKey of N-(2-phenylpropyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The InChIKey is VYXSFCRUMPZWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS2/c1-13(14-6-3-2-4-7-14)12-19-16(23)9-10-22-17(20-21-18(22)24)15-8-5-11-25-15/h2-8,11,13H,9-10,12H2,1H3,(H,19,23)(H,21,24).
What are the key properties of N-(2-phenylpropyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
N-(2-phenylpropyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 372.52 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylpropyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 51230882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).