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

C18H19ClN6O3S — CID 4726575

IUPAC2-[2-chloro-6-ethoxy-4-[[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide
SMILESCCOc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)cc(Cl)c1OCC(N)=O
InChIInChI=1S/C18H19ClN6O3S/c1-2-27-14-8-11(7-13(19)16(14)28-10-15(20)26)9-22-25-17(23-24-18(25)29)12-3-5-21-6-4-12/h3-8,22H,2,9-10H2,1H3,(H2,20,26)(H,24,29)
InChIKeyFYODQBRSKQDAGV-UHFFFAOYSA-N
MW434.91 g/mol
LogP2.66
Rot. Bonds9

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

2-[2-chloro-6-ethoxy-4-[[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide (PubChem CID 4726575) has the molecular formula C18H19ClN6O3S and a molecular weight of 434.91 g/mol. Its IUPAC name is 2-[2-chloro-6-ethoxy-4-[[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[2-chloro-6-ethoxy-4-[[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide
PubChem CID4726575
Molecular FormulaC18H19ClN6O3S
Molecular Weight434.91 g/mol
Exact Mass434.09
IUPAC Name2-[2-chloro-6-ethoxy-4-[[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide
SMILESCCOc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)cc(Cl)c1OCC(N)=O
InChIInChI=1S/C18H19ClN6O3S/c1-2-27-14-8-11(7-13(19)16(14)28-10-15(20)26)9-22-25-17(23-24-18(25)29)12-3-5-21-6-4-12/h3-8,22H,2,9-10H2,1H3,(H2,20,26)(H,24,29)
InChIKeyFYODQBRSKQDAGV-UHFFFAOYSA-N
XLogP2.66
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.91
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-[(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
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
4-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726658
4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 4727804
4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726468
4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726462
4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726633
2-[2-chloro-6-ethoxy-4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]acetamide;hydrochloride
CID 17293050
4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 4726231
2-[2-chloro-6-ethoxy-4-[[3-(methylamino)propylamino]methyl]phenoxy]acetamide
CID 4720831

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-ethoxy-4-[[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide?
The IUPAC name of 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) is 2-[2-chloro-6-ethoxy-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-chloro-6-ethoxy-4-[[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[2-chloro-6-ethoxy-4-[[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide is CCOc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)cc(Cl)c1OCC(N)=O.
What is the InChIKey of 2-[2-chloro-6-ethoxy-4-[[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide?
The InChIKey is FYODQBRSKQDAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O3S/c1-2-27-14-8-11(7-13(19)16(14)28-10-15(20)26)9-22-25-17(23-24-18(25)29)12-3-5-21-6-4-12/h3-8,22H,2,9-10H2,1H3,(H2,20,26)(H,24,29).
What are the key properties of 2-[2-chloro-6-ethoxy-4-[[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide?
2-[2-chloro-6-ethoxy-4-[[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide has a molecular weight of 434.91 g/mol, XLogP of 2.66, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-ethoxy-4-[[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 4726575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).