N-(3-ethoxypropyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

C17H24N4O2S — CID 27680728

IUPACN-(3-ethoxypropyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCCOCCCNC(=O)CCn1c(-c2ccc(C)cc2)n[nH]c1=S
InChIInChI=1S/C17H24N4O2S/c1-3-23-12-4-10-18-15(22)9-11-21-16(19-20-17(21)24)14-7-5-13(2)6-8-14/h5-8H,3-4,9-12H2,1-2H3,(H,18,22)(H,20,24)
InChIKeyYFDCPGPSGZWSNU-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.85
Rot. Bonds9

About N-(3-ethoxypropyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

N-(3-ethoxypropyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 27680728) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
PubChem CID27680728
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC NameN-(3-ethoxypropyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCCOCCCNC(=O)CCn1c(-c2ccc(C)cc2)n[nH]c1=S
InChIInChI=1S/C17H24N4O2S/c1-3-23-12-4-10-18-15(22)9-11-21-16(19-20-17(21)24)14-7-5-13(2)6-8-14/h5-8H,3-4,9-12H2,1-2H3,(H,18,22)(H,20,24)
InChIKeyYFDCPGPSGZWSNU-UHFFFAOYSA-N
XLogP2.85
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-ethoxypropyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of N-(3-ethoxypropyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 27680728) is N-(3-ethoxypropyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for N-(3-ethoxypropyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for N-(3-ethoxypropyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is CCOCCCNC(=O)CCn1c(-c2ccc(C)cc2)n[nH]c1=S.
What is the InChIKey of N-(3-ethoxypropyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The InChIKey is YFDCPGPSGZWSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-3-23-12-4-10-18-15(22)9-11-21-16(19-20-17(21)24)14-7-5-13(2)6-8-14/h5-8H,3-4,9-12H2,1-2H3,(H,18,22)(H,20,24).
What are the key properties of N-(3-ethoxypropyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
N-(3-ethoxypropyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 348.47 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 27680728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).