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

C22H26N4O2S — CID 31236199

IUPACN-benzyl-N-(2-methoxyethyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCOCCN(Cc1ccccc1)C(=O)CCn1c(-c2cccc(C)c2)n[nH]c1=S
InChIInChI=1S/C22H26N4O2S/c1-17-7-6-10-19(15-17)21-23-24-22(29)26(21)12-11-20(27)25(13-14-28-2)16-18-8-4-3-5-9-18/h3-10,15H,11-14,16H2,1-2H3,(H,24,29)
InChIKeyFHSXTJFQDQFVPF-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.98
Rot. Bonds9

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

N-benzyl-N-(2-methoxyethyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 31236199) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-benzyl-N-(2-methoxyethyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-benzyl-N-(2-methoxyethyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
PubChem CID31236199
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC NameN-benzyl-N-(2-methoxyethyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCOCCN(Cc1ccccc1)C(=O)CCn1c(-c2cccc(C)c2)n[nH]c1=S
InChIInChI=1S/C22H26N4O2S/c1-17-7-6-10-19(15-17)21-23-24-22(29)26(21)12-11-20(27)25(13-14-28-2)16-18-8-4-3-5-9-18/h3-10,15H,11-14,16H2,1-2H3,(H,24,29)
InChIKeyFHSXTJFQDQFVPF-UHFFFAOYSA-N
XLogP3.98
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-methoxyethyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of N-benzyl-N-(2-methoxyethyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 31236199) is N-benzyl-N-(2-methoxyethyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for N-benzyl-N-(2-methoxyethyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for N-benzyl-N-(2-methoxyethyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is COCCN(Cc1ccccc1)C(=O)CCn1c(-c2cccc(C)c2)n[nH]c1=S.
What is the InChIKey of N-benzyl-N-(2-methoxyethyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The InChIKey is FHSXTJFQDQFVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-17-7-6-10-19(15-17)21-23-24-22(29)26(21)12-11-20(27)25(13-14-28-2)16-18-8-4-3-5-9-18/h3-10,15H,11-14,16H2,1-2H3,(H,24,29).
What are the key properties of N-benzyl-N-(2-methoxyethyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
N-benzyl-N-(2-methoxyethyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 410.54 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-methoxyethyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 31236199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).