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

C17H17BrN6O3S — CID 4726546

IUPAC2-[2-bromo-6-methoxy-4-[[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide
SMILESCOc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)cc(Br)c1OCC(N)=O
InChIInChI=1S/C17H17BrN6O3S/c1-26-13-7-10(6-12(18)15(13)27-9-14(19)25)8-21-24-16(22-23-17(24)28)11-2-4-20-5-3-11/h2-7,21H,8-9H2,1H3,(H2,19,25)(H,23,28)
InChIKeyLRWJJHNHFUTDQZ-UHFFFAOYSA-N
MW465.33 g/mol
LogP2.38
Rot. Bonds8

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

2-[2-bromo-6-methoxy-4-[[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide (PubChem CID 4726546) has the molecular formula C17H17BrN6O3S and a molecular weight of 465.33 g/mol. Its IUPAC name is 2-[2-bromo-6-methoxy-4-[[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[2-bromo-6-methoxy-4-[[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide
PubChem CID4726546
Molecular FormulaC17H17BrN6O3S
Molecular Weight465.33 g/mol
Exact Mass464.03
IUPAC Name2-[2-bromo-6-methoxy-4-[[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide
SMILESCOc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)cc(Br)c1OCC(N)=O
InChIInChI=1S/C17H17BrN6O3S/c1-26-13-7-10(6-12(18)15(13)27-9-14(19)25)8-21-24-16(22-23-17(24)28)11-2-4-20-5-3-11/h2-7,21H,8-9H2,1H3,(H2,19,25)(H,23,28)
InChIKeyLRWJJHNHFUTDQZ-UHFFFAOYSA-N
XLogP2.38
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.33
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-bromo-6-methoxy-4-[[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide with MolForge

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Related Compounds

4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726999
4-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726658
2-[2-chloro-6-ethoxy-4-[[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide
CID 4726575
4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726652
2-[2-chloro-6-ethoxy-4-[[[3-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methyl]phenoxy]acetamide
CID 4726576
4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 4726062
4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 4726555
2-[2-chloro-6-ethoxy-4-[[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539379
4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726633
4-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 4727074
4-[(3,4-dimethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 4726013
4-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 66543155

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-methoxy-4-[[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide?
The IUPAC name of 2-[2-bromo-6-methoxy-4-[[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide (CID 4726546) is 2-[2-bromo-6-methoxy-4-[[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[2-bromo-6-methoxy-4-[[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[2-bromo-6-methoxy-4-[[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide is COc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)cc(Br)c1OCC(N)=O.
What is the InChIKey of 2-[2-bromo-6-methoxy-4-[[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide?
The InChIKey is LRWJJHNHFUTDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN6O3S/c1-26-13-7-10(6-12(18)15(13)27-9-14(19)25)8-21-24-16(22-23-17(24)28)11-2-4-20-5-3-11/h2-7,21H,8-9H2,1H3,(H2,19,25)(H,23,28).
What are the key properties of 2-[2-bromo-6-methoxy-4-[[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide?
2-[2-bromo-6-methoxy-4-[[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide has a molecular weight of 465.33 g/mol, XLogP of 2.38, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-methoxy-4-[[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 4726546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).