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

C19H20N4O3S — CID 27228950

IUPACN-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCOc1ccc(NC(=O)CCn2c(-c3ccc(OC)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C19H20N4O3S/c1-25-15-7-3-13(4-8-15)18-21-22-19(27)23(18)12-11-17(24)20-14-5-9-16(26-2)10-6-14/h3-10H,11-12H2,1-2H3,(H,20,24)(H,22,27)
InChIKeyHJNKBONHYDREHH-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.65
Rot. Bonds7

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

N-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 27228950) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
PubChem CID27228950
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC NameN-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCOc1ccc(NC(=O)CCn2c(-c3ccc(OC)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C19H20N4O3S/c1-25-15-7-3-13(4-8-15)18-21-22-19(27)23(18)12-11-17(24)20-14-5-9-16(26-2)10-6-14/h3-10H,11-12H2,1-2H3,(H,20,24)(H,22,27)
InChIKeyHJNKBONHYDREHH-UHFFFAOYSA-N
XLogP3.65
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 35019090
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-phenoxyphenyl)propanamide
CID 27259219
N-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55547900
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propanamide
CID 60518372
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-pyridin-4-ylpropanamide
CID 27700297
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 35019129
N-(2-fluoro-5-methylphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 78838558
N-(3-acetamido-4-methoxyphenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 25474286
N-[4-[[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]phenyl]-2-methylpropanamide
CID 42122752
N-[4-(cyanomethyl)phenyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55520457
N-[3-(4-methoxyphenyl)propyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55977060
N-[4-(4-ethoxyphenoxy)phenyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 42005355

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of N-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 27228950) is N-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for N-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for N-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is COc1ccc(NC(=O)CCn2c(-c3ccc(OC)cc3)n[nH]c2=S)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The InChIKey is HJNKBONHYDREHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-25-15-7-3-13(4-8-15)18-21-22-19(27)23(18)12-11-17(24)20-14-5-9-16(26-2)10-6-14/h3-10H,11-12H2,1-2H3,(H,20,24)(H,22,27).
What are the key properties of N-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
N-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 384.46 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 27228950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).