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

C22H26N4O3S — CID 55977060

IUPACN-[3-(4-methoxyphenyl)propyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCOc1ccc(CCCNC(=O)CCn2c(-c3ccc(OC)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C22H26N4O3S/c1-28-18-9-5-16(6-10-18)4-3-14-23-20(27)13-15-26-21(24-25-22(26)30)17-7-11-19(29-2)12-8-17/h5-12H,3-4,13-15H2,1-2H3,(H,23,27)(H,25,30)
InChIKeyQWSFZXQXTVIFMB-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.76
Rot. Bonds10

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

N-[3-(4-methoxyphenyl)propyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 55977060) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-[3-(4-methoxyphenyl)propyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[3-(4-methoxyphenyl)propyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
PubChem CID55977060
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC NameN-[3-(4-methoxyphenyl)propyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCOc1ccc(CCCNC(=O)CCn2c(-c3ccc(OC)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C22H26N4O3S/c1-28-18-9-5-16(6-10-18)4-3-14-23-20(27)13-15-26-21(24-25-22(26)30)17-7-11-19(29-2)12-8-17/h5-12H,3-4,13-15H2,1-2H3,(H,23,27)(H,25,30)
InChIKeyQWSFZXQXTVIFMB-UHFFFAOYSA-N
XLogP3.76
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.76
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-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 7614554
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(N-methylanilino)propyl]propanamide
CID 24543408
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55388771
N-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 75444731
N-(3-ethoxypropyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 27680728
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 27774209
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethylpropanamide
CID 30789698
N,N-diethyl-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 34837684
N-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 42150655
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide
CID 26081756
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 55854754
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[(4-methylphenyl)methyl]propanamide
CID 18114353

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methoxyphenyl)propyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of N-[3-(4-methoxyphenyl)propyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 55977060) is N-[3-(4-methoxyphenyl)propyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for N-[3-(4-methoxyphenyl)propyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for N-[3-(4-methoxyphenyl)propyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is COc1ccc(CCCNC(=O)CCn2c(-c3ccc(OC)cc3)n[nH]c2=S)cc1.
What is the InChIKey of N-[3-(4-methoxyphenyl)propyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The InChIKey is QWSFZXQXTVIFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-28-18-9-5-16(6-10-18)4-3-14-23-20(27)13-15-26-21(24-25-22(26)30)17-7-11-19(29-2)12-8-17/h5-12H,3-4,13-15H2,1-2H3,(H,23,27)(H,25,30).
What are the key properties of N-[3-(4-methoxyphenyl)propyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
N-[3-(4-methoxyphenyl)propyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 426.54 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methoxyphenyl)propyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 55977060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).