ethyl 1-pentan-3-yl-5-pyridin-2-yltriazole-4-carboxylate

C15H20N4O2 — CID 103105434

IUPACethyl 1-pentan-3-yl-5-pyridin-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C(CC)CC)c1-c1ccccn1
InChIInChI=1S/C15H20N4O2/c1-4-11(5-2)19-14(12-9-7-8-10-16-12)13(17-18-19)15(20)21-6-3/h7-11H,4-6H2,1-3H3
InChIKeyQIAXLXLKDHVLHT-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.88
Rot. Bonds6

About ethyl 1-pentan-3-yl-5-pyridin-2-yltriazole-4-carboxylate

ethyl 1-pentan-3-yl-5-pyridin-2-yltriazole-4-carboxylate (PubChem CID 103105434) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is ethyl 1-pentan-3-yl-5-pyridin-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-pentan-3-yl-5-pyridin-2-yltriazole-4-carboxylate
PubChem CID103105434
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Nameethyl 1-pentan-3-yl-5-pyridin-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C(CC)CC)c1-c1ccccn1
InChIInChI=1S/C15H20N4O2/c1-4-11(5-2)19-14(12-9-7-8-10-16-12)13(17-18-19)15(20)21-6-3/h7-11H,4-6H2,1-3H3
InChIKeyQIAXLXLKDHVLHT-UHFFFAOYSA-N
XLogP2.88
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-phenyl-1-propan-2-yltriazole-4-carboxylate
CID 103104608
ethyl 5-propan-2-yl-1-(pyridin-2-ylmethyl)triazole-4-carboxylate
CID 103105342
ethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate
CID 169399077
ethyl 5-(chloromethyl)-1-(pyridin-2-ylmethyl)triazole-4-carboxylate
CID 103109359
ethyl pyridine-2-carboxylate
CID 17307
1-[2-(dimethylamino)-2-oxoethyl]-5-pyridin-2-yltriazole-4-carboxylic acid
CID 102644259
1-(2-hydroxy-3-methoxypropyl)-5-pyridin-2-yltriazole-4-carboxylic acid
CID 102644192
ethyl 3-oxo-5-pyridin-2-ylpyrazole-4-carboxylate
CID 70471541
ethyl 3-methyl-6-pyridin-2-ylimidazo[2,1-b][1,3]thiazole-2-carboxylate
CID 79022280
ethyl 1-(1-phenylethyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105215
ethyl 2-(4-acetyl-5-phenyltriazol-1-yl)butanoate
CID 82202874
ethyl 5-methyl-4-(1-pyridin-2-ylethyl)-1,2,4-triazole-3-carboxylate
CID 83232459

Frequently Asked Questions

What is the IUPAC name of ethyl 1-pentan-3-yl-5-pyridin-2-yltriazole-4-carboxylate?
The IUPAC name of ethyl 1-pentan-3-yl-5-pyridin-2-yltriazole-4-carboxylate (CID 103105434) is ethyl 1-pentan-3-yl-5-pyridin-2-yltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-pentan-3-yl-5-pyridin-2-yltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-pentan-3-yl-5-pyridin-2-yltriazole-4-carboxylate is CCOC(=O)c1nnn(C(CC)CC)c1-c1ccccn1.
What is the InChIKey of ethyl 1-pentan-3-yl-5-pyridin-2-yltriazole-4-carboxylate?
The InChIKey is QIAXLXLKDHVLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-4-11(5-2)19-14(12-9-7-8-10-16-12)13(17-18-19)15(20)21-6-3/h7-11H,4-6H2,1-3H3.
What are the key properties of ethyl 1-pentan-3-yl-5-pyridin-2-yltriazole-4-carboxylate?
ethyl 1-pentan-3-yl-5-pyridin-2-yltriazole-4-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-pentan-3-yl-5-pyridin-2-yltriazole-4-carboxylate is sourced from PubChem (CID 103105434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).