prop-2-enyl 5-methyl-1-(2-pyridin-4-ylethyl)triazole-4-carboxylate

C14H16N4O2 — CID 103114064

IUPACprop-2-enyl 5-methyl-1-(2-pyridin-4-ylethyl)triazole-4-carboxylate
SMILESC=CCOC(=O)c1nnn(CCc2ccncc2)c1C
InChIInChI=1S/C14H16N4O2/c1-3-10-20-14(19)13-11(2)18(17-16-13)9-6-12-4-7-15-8-5-12/h3-5,7-8H,1,6,9-10H2,2H3
InChIKeyGDYFXLOBENOOHW-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.57
Rot. Bonds6

About prop-2-enyl 5-methyl-1-(2-pyridin-4-ylethyl)triazole-4-carboxylate

prop-2-enyl 5-methyl-1-(2-pyridin-4-ylethyl)triazole-4-carboxylate (PubChem CID 103114064) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is prop-2-enyl 5-methyl-1-(2-pyridin-4-ylethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-methyl-1-(2-pyridin-4-ylethyl)triazole-4-carboxylate
PubChem CID103114064
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Nameprop-2-enyl 5-methyl-1-(2-pyridin-4-ylethyl)triazole-4-carboxylate
SMILESC=CCOC(=O)c1nnn(CCc2ccncc2)c1C
InChIInChI=1S/C14H16N4O2/c1-3-10-20-14(19)13-11(2)18(17-16-13)9-6-12-4-7-15-8-5-12/h3-5,7-8H,1,6,9-10H2,2H3
InChIKeyGDYFXLOBENOOHW-UHFFFAOYSA-N
XLogP1.57
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-methyl-1-(2-pyridin-4-ylethyl)triazole-4-carboxylate?
The IUPAC name of prop-2-enyl 5-methyl-1-(2-pyridin-4-ylethyl)triazole-4-carboxylate (CID 103114064) is prop-2-enyl 5-methyl-1-(2-pyridin-4-ylethyl)triazole-4-carboxylate.
What is the SMILES notation for prop-2-enyl 5-methyl-1-(2-pyridin-4-ylethyl)triazole-4-carboxylate?
The canonical SMILES for prop-2-enyl 5-methyl-1-(2-pyridin-4-ylethyl)triazole-4-carboxylate is C=CCOC(=O)c1nnn(CCc2ccncc2)c1C.
What is the InChIKey of prop-2-enyl 5-methyl-1-(2-pyridin-4-ylethyl)triazole-4-carboxylate?
The InChIKey is GDYFXLOBENOOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-3-10-20-14(19)13-11(2)18(17-16-13)9-6-12-4-7-15-8-5-12/h3-5,7-8H,1,6,9-10H2,2H3.
What are the key properties of prop-2-enyl 5-methyl-1-(2-pyridin-4-ylethyl)triazole-4-carboxylate?
prop-2-enyl 5-methyl-1-(2-pyridin-4-ylethyl)triazole-4-carboxylate has a molecular weight of 272.31 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-methyl-1-(2-pyridin-4-ylethyl)triazole-4-carboxylate is sourced from PubChem (CID 103114064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).