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

C19H28BrN5O3S — CID 66541423

IUPAC2-[5-bromo-2-ethoxy-4-[[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]-N-tert-butylacetamide
SMILESCCOc1cc(CNn2c(CC)n[nH]c2=S)c(Br)cc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C19H28BrN5O3S/c1-6-16-23-24-18(29)25(16)21-10-12-8-14(27-7-2)15(9-13(12)20)28-11-17(26)22-19(3,4)5/h8-9,21H,6-7,10-11H2,1-5H3,(H,22,26)(H,24,29)
InChIKeyRULJDUOJJREASD-UHFFFAOYSA-N
MW486.44 g/mol
LogP3.70
Rot. Bonds9

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

2-[5-bromo-2-ethoxy-4-[[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]-N-tert-butylacetamide (PubChem CID 66541423) has the molecular formula C19H28BrN5O3S and a molecular weight of 486.44 g/mol. Its IUPAC name is 2-[5-bromo-2-ethoxy-4-[[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[5-bromo-2-ethoxy-4-[[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]-N-tert-butylacetamide
PubChem CID66541423
Molecular FormulaC19H28BrN5O3S
Molecular Weight486.44 g/mol
Exact Mass485.11
IUPAC Name2-[5-bromo-2-ethoxy-4-[[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]-N-tert-butylacetamide
SMILESCCOc1cc(CNn2c(CC)n[nH]c2=S)c(Br)cc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C19H28BrN5O3S/c1-6-16-23-24-18(29)25(16)21-10-12-8-14(27-7-2)15(9-13(12)20)28-11-17(26)22-19(3,4)5/h8-9,21H,6-7,10-11H2,1-5H3,(H,22,26)(H,24,29)
InChIKeyRULJDUOJJREASD-UHFFFAOYSA-N
XLogP3.70
TPSA93.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[5-bromo-2-ethoxy-4-[[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]-N-tert-butylacetamide with MolForge

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Related Compounds

4-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 66544459
4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66541271
2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]-N-tert-butylacetamide
CID 66529249
4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 66545004
2-(2-bromo-4,5-diethoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 56543044
4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66541684
4-[(2-chloro-5-ethoxy-4-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66541930
4-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66542830
2-[5-bromo-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 66532878
2-(2-bromo-4,5-diethoxyphenyl)-N-[2-(tert-butylamino)-2-oxoethyl]acetamide
CID 41276979
2-[5-bromo-2-methoxy-4-[(2H-tetrazol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 66544445
4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66541488

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-ethoxy-4-[[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]-N-tert-butylacetamide?
The IUPAC name of 2-[5-bromo-2-ethoxy-4-[[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]-N-tert-butylacetamide (CID 66541423) is 2-[5-bromo-2-ethoxy-4-[[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]-N-tert-butylacetamide.
What is the SMILES notation for 2-[5-bromo-2-ethoxy-4-[[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]-N-tert-butylacetamide?
The canonical SMILES for 2-[5-bromo-2-ethoxy-4-[[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]-N-tert-butylacetamide is CCOc1cc(CNn2c(CC)n[nH]c2=S)c(Br)cc1OCC(=O)NC(C)(C)C.
What is the InChIKey of 2-[5-bromo-2-ethoxy-4-[[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]-N-tert-butylacetamide?
The InChIKey is RULJDUOJJREASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrN5O3S/c1-6-16-23-24-18(29)25(16)21-10-12-8-14(27-7-2)15(9-13(12)20)28-11-17(26)22-19(3,4)5/h8-9,21H,6-7,10-11H2,1-5H3,(H,22,26)(H,24,29).
What are the key properties of 2-[5-bromo-2-ethoxy-4-[[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]-N-tert-butylacetamide?
2-[5-bromo-2-ethoxy-4-[[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]-N-tert-butylacetamide has a molecular weight of 486.44 g/mol, XLogP of 3.70, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-ethoxy-4-[[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]-N-tert-butylacetamide is sourced from PubChem (CID 66541423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).