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

C22H27N5O2S — CID 24543408

IUPAC3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(N-methylanilino)propyl]propanamide
SMILESCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCCCN(C)c2ccccc2)cc1
InChIInChI=1S/C22H27N5O2S/c1-26(18-7-4-3-5-8-18)15-6-14-23-20(28)13-16-27-21(24-25-22(27)30)17-9-11-19(29-2)12-10-17/h3-5,7-12H,6,13-16H2,1-2H3,(H,23,28)(H,25,30)
InChIKeyIWEOWRBQZMKJJA-UHFFFAOYSA-N
MW425.56 g/mol
LogP3.65
Rot. Bonds10

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

3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(N-methylanilino)propyl]propanamide (PubChem CID 24543408) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(N-methylanilino)propyl]propanamide.

Molecular Properties

Compound Name3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(N-methylanilino)propyl]propanamide
PubChem CID24543408
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(N-methylanilino)propyl]propanamide
SMILESCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCCCN(C)c2ccccc2)cc1
InChIInChI=1S/C22H27N5O2S/c1-26(18-7-4-3-5-8-18)15-6-14-23-20(28)13-16-27-21(24-25-22(27)30)17-9-11-19(29-2)12-10-17/h3-5,7-12H,6,13-16H2,1-2H3,(H,23,28)(H,25,30)
InChIKeyIWEOWRBQZMKJJA-UHFFFAOYSA-N
XLogP3.65
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.65
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-[3-(4-methoxyphenyl)propyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55977060
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-phenoxyphenyl)propanamide
CID 27259219
N-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 27228950
N-(3-ethoxypropyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 27680728
N-[[2-(ethoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 37398376
N-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 7614554
3-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-N-[3-(N-methylanilino)propyl]propanamide
CID 46373785
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-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-hydroxypropyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 78854915
N-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55844616

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(N-methylanilino)propyl]propanamide?
The IUPAC name of 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(N-methylanilino)propyl]propanamide (CID 24543408) is 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(N-methylanilino)propyl]propanamide.
What is the SMILES notation for 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(N-methylanilino)propyl]propanamide?
The canonical SMILES for 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(N-methylanilino)propyl]propanamide is COc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCCCN(C)c2ccccc2)cc1.
What is the InChIKey of 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(N-methylanilino)propyl]propanamide?
The InChIKey is IWEOWRBQZMKJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-26(18-7-4-3-5-8-18)15-6-14-23-20(28)13-16-27-21(24-25-22(27)30)17-9-11-19(29-2)12-10-17/h3-5,7-12H,6,13-16H2,1-2H3,(H,23,28)(H,25,30).
What are the key properties of 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(N-methylanilino)propyl]propanamide?
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(N-methylanilino)propyl]propanamide has a molecular weight of 425.56 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(N-methylanilino)propyl]propanamide is sourced from PubChem (CID 24543408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).