ethyl 1-[(Z)-3-(ethenylamino)-2-(ethylamino)prop-2-enyl]triazole-4-carboxylate

C12H19N5O2 — CID 155180320

IUPACethyl 1-[(Z)-3-(ethenylamino)-2-(ethylamino)prop-2-enyl]triazole-4-carboxylate
SMILESC=CN/C=C(/Cn1cc(C(=O)OCC)nn1)NCC
InChIInChI=1S/C12H19N5O2/c1-4-13-7-10(14-5-2)8-17-9-11(15-16-17)12(18)19-6-3/h4,7,9,13-14H,1,5-6,8H2,2-3H3/b10-7-
InChIKeyBKMGIIIJCZJUEM-YFHOEESVSA-N
MW265.32 g/mol
LogP0.64
Rot. Bonds8

About ethyl 1-[(Z)-3-(ethenylamino)-2-(ethylamino)prop-2-enyl]triazole-4-carboxylate

ethyl 1-[(Z)-3-(ethenylamino)-2-(ethylamino)prop-2-enyl]triazole-4-carboxylate (PubChem CID 155180320) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is ethyl 1-[(Z)-3-(ethenylamino)-2-(ethylamino)prop-2-enyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-3-(ethenylamino)-2-(ethylamino)prop-2-enyl]triazole-4-carboxylate
PubChem CID155180320
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Nameethyl 1-[(Z)-3-(ethenylamino)-2-(ethylamino)prop-2-enyl]triazole-4-carboxylate
SMILESC=CN/C=C(/Cn1cc(C(=O)OCC)nn1)NCC
InChIInChI=1S/C12H19N5O2/c1-4-13-7-10(14-5-2)8-17-9-11(15-16-17)12(18)19-6-3/h4,7,9,13-14H,1,5-6,8H2,2-3H3/b10-7-
InChIKeyBKMGIIIJCZJUEM-YFHOEESVSA-N
XLogP0.64
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[(Z)-3-(ethenylamino)-2-(ethylamino)prop-2-enyl]triazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(Z)-3-(ethenylamino)-2-(ethylamino)prop-2-enyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[(Z)-3-(ethenylamino)-2-(ethylamino)prop-2-enyl]triazole-4-carboxylate (CID 155180320) is ethyl 1-[(Z)-3-(ethenylamino)-2-(ethylamino)prop-2-enyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-3-(ethenylamino)-2-(ethylamino)prop-2-enyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-3-(ethenylamino)-2-(ethylamino)prop-2-enyl]triazole-4-carboxylate is C=CN/C=C(/Cn1cc(C(=O)OCC)nn1)NCC.
What is the InChIKey of ethyl 1-[(Z)-3-(ethenylamino)-2-(ethylamino)prop-2-enyl]triazole-4-carboxylate?
The InChIKey is BKMGIIIJCZJUEM-YFHOEESVSA-N. The full InChI is InChI=1S/C12H19N5O2/c1-4-13-7-10(14-5-2)8-17-9-11(15-16-17)12(18)19-6-3/h4,7,9,13-14H,1,5-6,8H2,2-3H3/b10-7-.
What are the key properties of ethyl 1-[(Z)-3-(ethenylamino)-2-(ethylamino)prop-2-enyl]triazole-4-carboxylate?
ethyl 1-[(Z)-3-(ethenylamino)-2-(ethylamino)prop-2-enyl]triazole-4-carboxylate has a molecular weight of 265.32 g/mol, XLogP of 0.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(Z)-3-(ethenylamino)-2-(ethylamino)prop-2-enyl]triazole-4-carboxylate is sourced from PubChem (CID 155180320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).