methyl 4-[[[ethylamino-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)methylidene]amino]methyl]benzoate

C19H22N6O2 — CID 111014569

IUPACmethyl 4-[[[ethylamino-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)methylidene]amino]methyl]benzoate
SMILESCCN/C(=N\Cc1ccc(C(=O)OC)cc1)NCc1nnc2ccccn12
InChIInChI=1S/C19H22N6O2/c1-3-20-19(21-12-14-7-9-15(10-8-14)18(26)27-2)22-13-17-24-23-16-6-4-5-11-25(16)17/h4-11H,3,12-13H2,1-2H3,(H2,20,21,22)
InChIKeyNKHLUSKHIUWPCY-UHFFFAOYSA-N
MW366.43 g/mol
LogP1.77
Rot. Bonds6

About methyl 4-[[[ethylamino-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)methylidene]amino]methyl]benzoate

methyl 4-[[[ethylamino-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)methylidene]amino]methyl]benzoate (PubChem CID 111014569) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is methyl 4-[[[ethylamino-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)methylidene]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[ethylamino-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)methylidene]amino]methyl]benzoate
PubChem CID111014569
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Namemethyl 4-[[[ethylamino-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)methylidene]amino]methyl]benzoate
SMILESCCN/C(=N\Cc1ccc(C(=O)OC)cc1)NCc1nnc2ccccn12
InChIInChI=1S/C19H22N6O2/c1-3-20-19(21-12-14-7-9-15(10-8-14)18(26)27-2)22-13-17-24-23-16-6-4-5-11-25(16)17/h4-11H,3,12-13H2,1-2H3,(H2,20,21,22)
InChIKeyNKHLUSKHIUWPCY-UHFFFAOYSA-N
XLogP1.77
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 4-[[[ethylamino-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)methylidene]amino]methyl]benzoate with MolForge

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Related Compounds

2-benzyl-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 110954265
1-ethyl-2-[(4-fluorophenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014953
1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016519
N-[4-[[[ethylamino-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111015929
1-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013289
1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111013610
1-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016081
1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111016251
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015478
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014382
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014833
1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111013392

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[ethylamino-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)methylidene]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[ethylamino-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)methylidene]amino]methyl]benzoate (CID 111014569) is methyl 4-[[[ethylamino-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)methylidene]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[ethylamino-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)methylidene]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[ethylamino-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)methylidene]amino]methyl]benzoate is CCN/C(=N\Cc1ccc(C(=O)OC)cc1)NCc1nnc2ccccn12.
What is the InChIKey of methyl 4-[[[ethylamino-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)methylidene]amino]methyl]benzoate?
The InChIKey is NKHLUSKHIUWPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-3-20-19(21-12-14-7-9-15(10-8-14)18(26)27-2)22-13-17-24-23-16-6-4-5-11-25(16)17/h4-11H,3,12-13H2,1-2H3,(H2,20,21,22).
What are the key properties of methyl 4-[[[ethylamino-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)methylidene]amino]methyl]benzoate?
methyl 4-[[[ethylamino-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)methylidene]amino]methyl]benzoate has a molecular weight of 366.43 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[ethylamino-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)methylidene]amino]methyl]benzoate is sourced from PubChem (CID 111014569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).