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

C17H17FN4O2S2 — CID 46433235

IUPACN-[2-(3-fluorophenoxy)ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESO=C(CCn1c(-c2cccs2)n[nH]c1=S)NCCOc1cccc(F)c1
InChIInChI=1S/C17H17FN4O2S2/c18-12-3-1-4-13(11-12)24-9-7-19-15(23)6-8-22-16(20-21-17(22)25)14-5-2-10-26-14/h1-5,10-11H,6-9H2,(H,19,23)(H,21,25)
InChIKeyMBQHEFZHVXVPNL-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.39
Rot. Bonds8

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

N-[2-(3-fluorophenoxy)ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 46433235) has the molecular formula C17H17FN4O2S2 and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[2-(3-fluorophenoxy)ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[2-(3-fluorophenoxy)ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
PubChem CID46433235
Molecular FormulaC17H17FN4O2S2
Molecular Weight392.48 g/mol
Exact Mass392.08
IUPAC NameN-[2-(3-fluorophenoxy)ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESO=C(CCn1c(-c2cccs2)n[nH]c1=S)NCCOc1cccc(F)c1
InChIInChI=1S/C17H17FN4O2S2/c18-12-3-1-4-13(11-12)24-9-7-19-15(23)6-8-22-16(20-21-17(22)25)14-5-2-10-26-14/h1-5,10-11H,6-9H2,(H,19,23)(H,21,25)
InChIKeyMBQHEFZHVXVPNL-UHFFFAOYSA-N
XLogP3.39
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.39
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenoxy)ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The IUPAC name of N-[2-(3-fluorophenoxy)ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (CID 46433235) is N-[2-(3-fluorophenoxy)ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for N-[2-(3-fluorophenoxy)ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for N-[2-(3-fluorophenoxy)ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is O=C(CCn1c(-c2cccs2)n[nH]c1=S)NCCOc1cccc(F)c1.
What is the InChIKey of N-[2-(3-fluorophenoxy)ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The InChIKey is MBQHEFZHVXVPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2S2/c18-12-3-1-4-13(11-12)24-9-7-19-15(23)6-8-22-16(20-21-17(22)25)14-5-2-10-26-14/h1-5,10-11H,6-9H2,(H,19,23)(H,21,25).
What are the key properties of N-[2-(3-fluorophenoxy)ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
N-[2-(3-fluorophenoxy)ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 392.48 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenoxy)ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 46433235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).