ethyl 5-propan-2-yl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate

C14H18N4O2 — CID 103105296

IUPACethyl 5-propan-2-yl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2cccnc2)c1C(C)C
InChIInChI=1S/C14H18N4O2/c1-4-20-14(19)12-13(10(2)3)18(17-16-12)9-11-6-5-7-15-8-11/h5-8,10H,4,9H2,1-3H3
InChIKeyQTCHPGMZFPYCIO-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.02
Rot. Bonds5

About ethyl 5-propan-2-yl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate

ethyl 5-propan-2-yl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate (PubChem CID 103105296) 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-3-ylmethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-propan-2-yl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate
PubChem CID103105296
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Nameethyl 5-propan-2-yl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2cccnc2)c1C(C)C
InChIInChI=1S/C14H18N4O2/c1-4-20-14(19)12-13(10(2)3)18(17-16-12)9-11-6-5-7-15-8-11/h5-8,10H,4,9H2,1-3H3
InChIKeyQTCHPGMZFPYCIO-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 1-[(4-bromophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 103105270
ethyl 5-propan-2-yl-1-(pyridin-2-ylmethyl)triazole-4-carboxylate
CID 103105342
ethyl 5-propyl-1-(2-pyridin-3-ylethyl)triazole-4-carboxylate
CID 103106221
tert-butyl 5-methyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate
CID 103112569
ethyl 1-(2-amino-2-oxoethyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105248
ethyl 5-(difluoromethyl)-1-[(3-hydroxyphenyl)methyl]triazole-4-carboxylate
CID 102644898
ethyl 5-methyl-4-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carboxylate
CID 83233129
ethyl 1-(3-methylbutyl)-5-pyridin-3-yltriazole-4-carboxylate
CID 102642365
ethyl 1-(2-ethyl-2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105311
methyl 1-[(3,4-dimethylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 102643983
ethyl 1-[2-(methylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylate
CID 103105359
5-tert-butyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylic acid
CID 55031458

Frequently Asked Questions

What is the IUPAC name of ethyl 5-propan-2-yl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-propan-2-yl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate (CID 103105296) is ethyl 5-propan-2-yl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-propan-2-yl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-propan-2-yl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2cccnc2)c1C(C)C.
What is the InChIKey of ethyl 5-propan-2-yl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate?
The InChIKey is QTCHPGMZFPYCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-4-20-14(19)12-13(10(2)3)18(17-16-12)9-11-6-5-7-15-8-11/h5-8,10H,4,9H2,1-3H3.
What are the key properties of ethyl 5-propan-2-yl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate?
ethyl 5-propan-2-yl-1-(pyridin-3-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-3-ylmethyl)triazole-4-carboxylate is sourced from PubChem (CID 103105296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).