2-[2-bromo-6-methoxy-4-[[(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]-N-tert-butylacetamide

C17H24BrN5O3S — CID 1017343

IUPAC2-[2-bromo-6-methoxy-4-[[(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]-N-tert-butylacetamide
SMILESCOc1cc(CNn2c(C)n[nH]c2=S)cc(Br)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C17H24BrN5O3S/c1-10-21-22-16(27)23(10)19-8-11-6-12(18)15(13(7-11)25-5)26-9-14(24)20-17(2,3)4/h6-7,19H,8-9H2,1-5H3,(H,20,24)(H,22,27)
InChIKeyUSAXGZZLJAOISF-UHFFFAOYSA-N
MW458.38 g/mol
LogP3.06
Rot. Bonds7

About 2-[2-bromo-6-methoxy-4-[[(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]-N-tert-butylacetamide

2-[2-bromo-6-methoxy-4-[[(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]-N-tert-butylacetamide (PubChem CID 1017343) has the molecular formula C17H24BrN5O3S and a molecular weight of 458.38 g/mol. Its IUPAC name is 2-[2-bromo-6-methoxy-4-[[(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[2-bromo-6-methoxy-4-[[(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]-N-tert-butylacetamide
PubChem CID1017343
Molecular FormulaC17H24BrN5O3S
Molecular Weight458.38 g/mol
Exact Mass457.08
IUPAC Name2-[2-bromo-6-methoxy-4-[[(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]-N-tert-butylacetamide
SMILESCOc1cc(CNn2c(C)n[nH]c2=S)cc(Br)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C17H24BrN5O3S/c1-10-21-22-16(27)23(10)19-8-11-6-12(18)15(13(7-11)25-5)26-9-14(24)20-17(2,3)4/h6-7,19H,8-9H2,1-5H3,(H,20,24)(H,22,27)
InChIKeyUSAXGZZLJAOISF-UHFFFAOYSA-N
XLogP3.06
TPSA93.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.38
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-bromo-6-methoxy-4-[[(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]-N-tert-butylacetamide 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 2-[2-bromo-6-methoxy-4-[[(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]-N-tert-butylacetamide?
The IUPAC name of 2-[2-bromo-6-methoxy-4-[[(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]-N-tert-butylacetamide (CID 1017343) is 2-[2-bromo-6-methoxy-4-[[(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]-N-tert-butylacetamide.
What is the SMILES notation for 2-[2-bromo-6-methoxy-4-[[(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]-N-tert-butylacetamide?
The canonical SMILES for 2-[2-bromo-6-methoxy-4-[[(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]-N-tert-butylacetamide is COc1cc(CNn2c(C)n[nH]c2=S)cc(Br)c1OCC(=O)NC(C)(C)C.
What is the InChIKey of 2-[2-bromo-6-methoxy-4-[[(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]-N-tert-butylacetamide?
The InChIKey is USAXGZZLJAOISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN5O3S/c1-10-21-22-16(27)23(10)19-8-11-6-12(18)15(13(7-11)25-5)26-9-14(24)20-17(2,3)4/h6-7,19H,8-9H2,1-5H3,(H,20,24)(H,22,27).
What are the key properties of 2-[2-bromo-6-methoxy-4-[[(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]-N-tert-butylacetamide?
2-[2-bromo-6-methoxy-4-[[(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]-N-tert-butylacetamide has a molecular weight of 458.38 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-methoxy-4-[[(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]-N-tert-butylacetamide is sourced from PubChem (CID 1017343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).