N-(5-tert-butyl-2-hydroxyphenyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

C19H22N4O2S2 — CID 46652536

IUPACN-(5-tert-butyl-2-hydroxyphenyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESCC(C)(C)c1ccc(O)c(NC(=O)CCn2c(-c3cccs3)n[nH]c2=S)c1
InChIInChI=1S/C19H22N4O2S2/c1-19(2,3)12-6-7-14(24)13(11-12)20-16(25)8-9-23-17(21-22-18(23)26)15-5-4-10-27-15/h4-7,10-11,24H,8-9H2,1-3H3,(H,20,25)(H,22,26)
InChIKeyFTZDDMDZWCEPKQ-UHFFFAOYSA-N
MW402.55 g/mol
LogP4.70
Rot. Bonds5

About N-(5-tert-butyl-2-hydroxyphenyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

N-(5-tert-butyl-2-hydroxyphenyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 46652536) has the molecular formula C19H22N4O2S2 and a molecular weight of 402.55 g/mol. Its IUPAC name is N-(5-tert-butyl-2-hydroxyphenyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound NameN-(5-tert-butyl-2-hydroxyphenyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
PubChem CID46652536
Molecular FormulaC19H22N4O2S2
Molecular Weight402.55 g/mol
Exact Mass402.12
IUPAC NameN-(5-tert-butyl-2-hydroxyphenyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESCC(C)(C)c1ccc(O)c(NC(=O)CCn2c(-c3cccs3)n[nH]c2=S)c1
InChIInChI=1S/C19H22N4O2S2/c1-19(2,3)12-6-7-14(24)13(11-12)20-16(25)8-9-23-17(21-22-18(23)26)15-5-4-10-27-15/h4-7,10-11,24H,8-9H2,1-3H3,(H,20,25)(H,22,26)
InChIKeyFTZDDMDZWCEPKQ-UHFFFAOYSA-N
XLogP4.70
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(5-tert-butyl-2-hydroxyphenyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-hydroxyphenyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The IUPAC name of N-(5-tert-butyl-2-hydroxyphenyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (CID 46652536) is N-(5-tert-butyl-2-hydroxyphenyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for N-(5-tert-butyl-2-hydroxyphenyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for N-(5-tert-butyl-2-hydroxyphenyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is CC(C)(C)c1ccc(O)c(NC(=O)CCn2c(-c3cccs3)n[nH]c2=S)c1.
What is the InChIKey of N-(5-tert-butyl-2-hydroxyphenyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The InChIKey is FTZDDMDZWCEPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S2/c1-19(2,3)12-6-7-14(24)13(11-12)20-16(25)8-9-23-17(21-22-18(23)26)15-5-4-10-27-15/h4-7,10-11,24H,8-9H2,1-3H3,(H,20,25)(H,22,26).
What are the key properties of N-(5-tert-butyl-2-hydroxyphenyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
N-(5-tert-butyl-2-hydroxyphenyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 402.55 g/mol, XLogP of 4.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-hydroxyphenyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 46652536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).