ethyl 1-[(6-chloro-3-pyridinyl)methyl]-5-[(E)-ethoxymethylideneamino]triazole-4-carboxylate

C14H16ClN5O3 — CID 139075609

IUPACethyl 1-[(6-chloro-3-pyridinyl)methyl]-5-[(E)-ethoxymethylideneamino]triazole-4-carboxylate
SMILESCCO/C=N/c1c(C(=O)OCC)nnn1Cc1ccc(Cl)nc1
InChIInChI=1S/C14H16ClN5O3/c1-3-22-9-17-13-12(14(21)23-4-2)18-19-20(13)8-10-5-6-11(15)16-7-10/h5-7,9H,3-4,8H2,1-2H3/b17-9+
InChIKeySRTUBVCLZUINSK-RQZCQDPDSA-N
MW337.77 g/mol
LogP2.25
Rot. Bonds7

About ethyl 1-[(6-chloro-3-pyridinyl)methyl]-5-[(E)-ethoxymethylideneamino]triazole-4-carboxylate

ethyl 1-[(6-chloro-3-pyridinyl)methyl]-5-[(E)-ethoxymethylideneamino]triazole-4-carboxylate (PubChem CID 139075609) has the molecular formula C14H16ClN5O3 and a molecular weight of 337.77 g/mol. Its IUPAC name is ethyl 1-[(6-chloro-3-pyridinyl)methyl]-5-[(E)-ethoxymethylideneamino]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(6-chloro-3-pyridinyl)methyl]-5-[(E)-ethoxymethylideneamino]triazole-4-carboxylate
PubChem CID139075609
Molecular FormulaC14H16ClN5O3
Molecular Weight337.77 g/mol
Exact Mass337.09
IUPAC Nameethyl 1-[(6-chloro-3-pyridinyl)methyl]-5-[(E)-ethoxymethylideneamino]triazole-4-carboxylate
SMILESCCO/C=N/c1c(C(=O)OCC)nnn1Cc1ccc(Cl)nc1
InChIInChI=1S/C14H16ClN5O3/c1-3-22-9-17-13-12(14(21)23-4-2)18-19-20(13)8-10-5-6-11(15)16-7-10/h5-7,9H,3-4,8H2,1-2H3/b17-9+
InChIKeySRTUBVCLZUINSK-RQZCQDPDSA-N
XLogP2.25
TPSA91.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.77
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(6-chloro-3-pyridinyl)methyl]-5-[(E)-ethoxymethylideneamino]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[(6-chloro-3-pyridinyl)methyl]-5-[(E)-ethoxymethylideneamino]triazole-4-carboxylate (CID 139075609) is ethyl 1-[(6-chloro-3-pyridinyl)methyl]-5-[(E)-ethoxymethylideneamino]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(6-chloro-3-pyridinyl)methyl]-5-[(E)-ethoxymethylideneamino]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(6-chloro-3-pyridinyl)methyl]-5-[(E)-ethoxymethylideneamino]triazole-4-carboxylate is CCO/C=N/c1c(C(=O)OCC)nnn1Cc1ccc(Cl)nc1.
What is the InChIKey of ethyl 1-[(6-chloro-3-pyridinyl)methyl]-5-[(E)-ethoxymethylideneamino]triazole-4-carboxylate?
The InChIKey is SRTUBVCLZUINSK-RQZCQDPDSA-N. The full InChI is InChI=1S/C14H16ClN5O3/c1-3-22-9-17-13-12(14(21)23-4-2)18-19-20(13)8-10-5-6-11(15)16-7-10/h5-7,9H,3-4,8H2,1-2H3/b17-9+.
What are the key properties of ethyl 1-[(6-chloro-3-pyridinyl)methyl]-5-[(E)-ethoxymethylideneamino]triazole-4-carboxylate?
ethyl 1-[(6-chloro-3-pyridinyl)methyl]-5-[(E)-ethoxymethylideneamino]triazole-4-carboxylate has a molecular weight of 337.77 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(6-chloro-3-pyridinyl)methyl]-5-[(E)-ethoxymethylideneamino]triazole-4-carboxylate is sourced from PubChem (CID 139075609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).