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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Related Compounds

ethyl 5-cyclopropyl-1-[(4-iodophenyl)methyl]triazole-4-carboxylate
CID 103107051
ethyl 5-cyclopropyl-1-(2-phenylethyl)triazole-4-carboxylate
CID 103106922
ethyl 5-cyclopropyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylate
CID 103106808
5-cyclopropyl-1-(pyridin-4-ylmethyl)triazol-4-amine
CID 79547309
ethyl 5-cyclopropyl-1-(2-ethyl-2-hydroxybutyl)triazole-4-carboxylate
CID 103106962
ethyl 5-cyclopropyl-1-(6-hydroxyhexyl)triazole-4-carboxylate
CID 107706601
ethyl 5-cyclopropyl-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylate
CID 103106803
ethyl 5-cyclopropyl-1-(2-hydroxy-2,3-dimethylbutyl)triazole-4-carboxylate
CID 103106903
ethyl 1-[2-(tert-butylamino)-2-oxoethyl]-5-cyclopropyltriazole-4-carboxylate
CID 103106805
1-[(4-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 62055610
ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 2764580
ethyl 5-cyclopropyl-1-propan-2-yltriazole-4-carboxylate
CID 103106966

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).