methyl 1-(2-methoxypropyl)-5-pyridin-4-yltriazole-4-carboxylate

C13H16N4O3 — CID 103105538

IUPACmethyl 1-(2-methoxypropyl)-5-pyridin-4-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(CC(C)OC)c1-c1ccncc1
InChIInChI=1S/C13H16N4O3/c1-9(19-2)8-17-12(10-4-6-14-7-5-10)11(15-16-17)13(18)20-3/h4-7,9H,8H2,1-3H3
InChIKeyZBJDIERUTXMUBM-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.16
Rot. Bonds5

About methyl 1-(2-methoxypropyl)-5-pyridin-4-yltriazole-4-carboxylate

methyl 1-(2-methoxypropyl)-5-pyridin-4-yltriazole-4-carboxylate (PubChem CID 103105538) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is methyl 1-(2-methoxypropyl)-5-pyridin-4-yltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methoxypropyl)-5-pyridin-4-yltriazole-4-carboxylate
PubChem CID103105538
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Namemethyl 1-(2-methoxypropyl)-5-pyridin-4-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(CC(C)OC)c1-c1ccncc1
InChIInChI=1S/C13H16N4O3/c1-9(19-2)8-17-12(10-4-6-14-7-5-10)11(15-16-17)13(18)20-3/h4-7,9H,8H2,1-3H3
InChIKeyZBJDIERUTXMUBM-UHFFFAOYSA-N
XLogP1.16
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-(2-methoxyethyl)-5-pyridin-4-yltriazole-4-carboxylate
CID 103105532
methyl 1-pentyl-5-pyridin-4-yltriazole-4-carboxylate
CID 103105574
methyl 1-(3-methylsulfanylpropyl)-5-pyridin-4-yltriazole-4-carboxylate
CID 103105571
methyl 1-(furan-3-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylate
CID 103105576
methyl 1-pentan-2-yl-5-pyridin-4-yltriazole-4-carboxylate
CID 107886149
methyl 1-(2-ethylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
CID 103115280
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-pyridin-4-yltriazole-4-carboxylate
CID 4778086
methyl 5-(4-chlorophenyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103105508
1-[1-(2-methylpropyl)-5-phenyltriazol-4-yl]ethanone
CID 82208841
ethyl 1-(2,2-difluoroethyl)-5-(4-fluorophenyl)triazole-4-carboxylate
CID 103105468
1-[3-(methylamino)-3-oxopropyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645132
1-(2-methylprop-2-enyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 82210601

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methoxypropyl)-5-pyridin-4-yltriazole-4-carboxylate?
The IUPAC name of methyl 1-(2-methoxypropyl)-5-pyridin-4-yltriazole-4-carboxylate (CID 103105538) is methyl 1-(2-methoxypropyl)-5-pyridin-4-yltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-(2-methoxypropyl)-5-pyridin-4-yltriazole-4-carboxylate?
The canonical SMILES for methyl 1-(2-methoxypropyl)-5-pyridin-4-yltriazole-4-carboxylate is COC(=O)c1nnn(CC(C)OC)c1-c1ccncc1.
What is the InChIKey of methyl 1-(2-methoxypropyl)-5-pyridin-4-yltriazole-4-carboxylate?
The InChIKey is ZBJDIERUTXMUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-9(19-2)8-17-12(10-4-6-14-7-5-10)11(15-16-17)13(18)20-3/h4-7,9H,8H2,1-3H3.
What are the key properties of methyl 1-(2-methoxypropyl)-5-pyridin-4-yltriazole-4-carboxylate?
methyl 1-(2-methoxypropyl)-5-pyridin-4-yltriazole-4-carboxylate has a molecular weight of 276.30 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methoxypropyl)-5-pyridin-4-yltriazole-4-carboxylate is sourced from PubChem (CID 103105538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).