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

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Related Compounds

1-[(Z)-2-(dimethylamino)-3-(ethenylamino)prop-2-enyl]triazole-4-carboxylic acid
CID 139498759
ethyl 1-[2-(4-bromophenyl)-2-oxoethyl]triazole-4-carboxylate
CID 122241517
ethyl 1-[[3,5-bis[(4-ethoxycarbonyltriazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]triazole-4-carboxylate
CID 102226572
ethyl 1-(4-cyano-2-methylidenebutyl)triazole-4-carboxylate
CID 170031093
ethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 849724
ethyl 1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]triazole-4-carboxylate
CID 122241516
methyl 1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylate
CID 103642831
1-[2-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66288911
ethyl 1-(4-bromo-3-fluorobutyl)triazole-4-carboxylate
CID 118622495
ethyl 1-(2-sulfinooxyethyl)triazole-4-carboxylate
CID 139211404
methyl 1-(3-fluoro-2-methylidenebut-3-enyl)triazole-4-carboxylate
CID 91336495
ethyl 1-tert-butyltriazole-4-carboxylate
CID 13399237

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).