ethyl 5-cyclopropyl-1-(pyridin-4-ylmethyl)triazole-4-carboxylate

C14H16N4O2 — CID 103106697

IUPACethyl 5-cyclopropyl-1-(pyridin-4-ylmethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccncc2)c1C1CC1
InChIInChI=1S/C14H16N4O2/c1-2-20-14(19)12-13(11-3-4-11)18(17-16-12)9-10-5-7-15-8-6-10/h5-8,11H,2-4,9H2,1H3
InChIKeyIESQLGCLDMCTFQ-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.78
Rot. Bonds5

About ethyl 5-cyclopropyl-1-(pyridin-4-ylmethyl)triazole-4-carboxylate

ethyl 5-cyclopropyl-1-(pyridin-4-ylmethyl)triazole-4-carboxylate (PubChem CID 103106697) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is ethyl 5-cyclopropyl-1-(pyridin-4-ylmethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyclopropyl-1-(pyridin-4-ylmethyl)triazole-4-carboxylate
PubChem CID103106697
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Nameethyl 5-cyclopropyl-1-(pyridin-4-ylmethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccncc2)c1C1CC1
InChIInChI=1S/C14H16N4O2/c1-2-20-14(19)12-13(11-3-4-11)18(17-16-12)9-10-5-7-15-8-6-10/h5-8,11H,2-4,9H2,1H3
InChIKeyIESQLGCLDMCTFQ-UHFFFAOYSA-N
XLogP1.78
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyclopropyl-1-(pyridin-4-ylmethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-cyclopropyl-1-(pyridin-4-ylmethyl)triazole-4-carboxylate (CID 103106697) is ethyl 5-cyclopropyl-1-(pyridin-4-ylmethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-cyclopropyl-1-(pyridin-4-ylmethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-cyclopropyl-1-(pyridin-4-ylmethyl)triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccncc2)c1C1CC1.
What is the InChIKey of ethyl 5-cyclopropyl-1-(pyridin-4-ylmethyl)triazole-4-carboxylate?
The InChIKey is IESQLGCLDMCTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-2-20-14(19)12-13(11-3-4-11)18(17-16-12)9-10-5-7-15-8-6-10/h5-8,11H,2-4,9H2,1H3.
What are the key properties of ethyl 5-cyclopropyl-1-(pyridin-4-ylmethyl)triazole-4-carboxylate?
ethyl 5-cyclopropyl-1-(pyridin-4-ylmethyl)triazole-4-carboxylate has a molecular weight of 272.31 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyclopropyl-1-(pyridin-4-ylmethyl)triazole-4-carboxylate is sourced from PubChem (CID 103106697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).