ethyl 5-propan-2-yl-1-(pyridin-2-ylmethyl)triazole-4-carboxylate

C14H18N4O2 — CID 103105342

IUPACethyl 5-propan-2-yl-1-(pyridin-2-ylmethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccccn2)c1C(C)C
InChIInChI=1S/C14H18N4O2/c1-4-20-14(19)12-13(10(2)3)18(17-16-12)9-11-7-5-6-8-15-11/h5-8,10H,4,9H2,1-3H3
InChIKeyUQOLJUFGHIWIPN-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.02
Rot. Bonds5

About ethyl 5-propan-2-yl-1-(pyridin-2-ylmethyl)triazole-4-carboxylate

ethyl 5-propan-2-yl-1-(pyridin-2-ylmethyl)triazole-4-carboxylate (PubChem CID 103105342) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is ethyl 5-propan-2-yl-1-(pyridin-2-ylmethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-propan-2-yl-1-(pyridin-2-ylmethyl)triazole-4-carboxylate
PubChem CID103105342
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Nameethyl 5-propan-2-yl-1-(pyridin-2-ylmethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccccn2)c1C(C)C
InChIInChI=1S/C14H18N4O2/c1-4-20-14(19)12-13(10(2)3)18(17-16-12)9-11-7-5-6-8-15-11/h5-8,10H,4,9H2,1-3H3
InChIKeyUQOLJUFGHIWIPN-UHFFFAOYSA-N
XLogP2.02
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(chloromethyl)-1-(pyridin-2-ylmethyl)triazole-4-carboxylate
CID 103109359
ethyl 5-propan-2-yl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate
CID 103105296
ethyl 1-[(4-bromophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 103105270
ethyl 1-(2-amino-2-oxoethyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105248
ethyl 1-(2-ethyl-2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105311
ethyl 1-(1-phenylethyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105215
ethyl 1-[2-(methylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylate
CID 103105359
ethyl 5-(aminomethyl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate
CID 103110946
ethyl 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 103105189
ethyl 1-pentan-3-yl-5-pyridin-2-yltriazole-4-carboxylate
CID 103105434
methyl 5-propan-2-yl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate
CID 102643863
diethyl 1-[[2-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]phenyl]methyl]triazole-4,5-dicarboxylate
CID 4232507

Frequently Asked Questions

What is the IUPAC name of ethyl 5-propan-2-yl-1-(pyridin-2-ylmethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-propan-2-yl-1-(pyridin-2-ylmethyl)triazole-4-carboxylate (CID 103105342) is ethyl 5-propan-2-yl-1-(pyridin-2-ylmethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-propan-2-yl-1-(pyridin-2-ylmethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-propan-2-yl-1-(pyridin-2-ylmethyl)triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccccn2)c1C(C)C.
What is the InChIKey of ethyl 5-propan-2-yl-1-(pyridin-2-ylmethyl)triazole-4-carboxylate?
The InChIKey is UQOLJUFGHIWIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-4-20-14(19)12-13(10(2)3)18(17-16-12)9-11-7-5-6-8-15-11/h5-8,10H,4,9H2,1-3H3.
What are the key properties of ethyl 5-propan-2-yl-1-(pyridin-2-ylmethyl)triazole-4-carboxylate?
ethyl 5-propan-2-yl-1-(pyridin-2-ylmethyl)triazole-4-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-propan-2-yl-1-(pyridin-2-ylmethyl)triazole-4-carboxylate is sourced from PubChem (CID 103105342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).