methyl 1-pentan-2-yl-5-pyridin-4-yltriazole-4-carboxylate

C14H18N4O2 — CID 107886149

IUPACmethyl 1-pentan-2-yl-5-pyridin-4-yltriazole-4-carboxylate
SMILESCCCC(C)n1nnc(C(=O)OC)c1-c1ccncc1
InChIInChI=1S/C14H18N4O2/c1-4-5-10(2)18-13(11-6-8-15-9-7-11)12(16-17-18)14(19)20-3/h6-10H,4-5H2,1-3H3
InChIKeyCMKARLLUERKVGK-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.49
Rot. Bonds5

About methyl 1-pentan-2-yl-5-pyridin-4-yltriazole-4-carboxylate

methyl 1-pentan-2-yl-5-pyridin-4-yltriazole-4-carboxylate (PubChem CID 107886149) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 1-pentan-2-yl-5-pyridin-4-yltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-pentan-2-yl-5-pyridin-4-yltriazole-4-carboxylate
PubChem CID107886149
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Namemethyl 1-pentan-2-yl-5-pyridin-4-yltriazole-4-carboxylate
SMILESCCCC(C)n1nnc(C(=O)OC)c1-c1ccncc1
InChIInChI=1S/C14H18N4O2/c1-4-5-10(2)18-13(11-6-8-15-9-7-11)12(16-17-18)14(19)20-3/h6-10H,4-5H2,1-3H3
InChIKeyCMKARLLUERKVGK-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-pentyl-5-pyridin-4-yltriazole-4-carboxylate
CID 103105574
methyl 1-(2-methoxypropyl)-5-pyridin-4-yltriazole-4-carboxylate
CID 103105538
methyl 1-(2-methoxyethyl)-5-pyridin-4-yltriazole-4-carboxylate
CID 103105532
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-pyridin-4-yltriazole-4-carboxylate
CID 4778086
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
ethyl 5-phenyl-1-propan-2-yltriazole-4-carboxylate
CID 103104608
ethyl 5-cyclopropyl-1-pentan-2-yltriazole-4-carboxylate
CID 107886164
methyl 5-ethyl-1-propan-2-yltriazole-4-carboxylate
CID 103105848
5-ethyl-1-pentan-2-yltriazole-4-carboxylic acid
CID 107886070
1-butan-2-yl-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 102645185
methyl 3-pyridin-4-ylpyrazine-2-carboxylate
CID 163385858

Frequently Asked Questions

What is the IUPAC name of methyl 1-pentan-2-yl-5-pyridin-4-yltriazole-4-carboxylate?
The IUPAC name of methyl 1-pentan-2-yl-5-pyridin-4-yltriazole-4-carboxylate (CID 107886149) is methyl 1-pentan-2-yl-5-pyridin-4-yltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-pentan-2-yl-5-pyridin-4-yltriazole-4-carboxylate?
The canonical SMILES for methyl 1-pentan-2-yl-5-pyridin-4-yltriazole-4-carboxylate is CCCC(C)n1nnc(C(=O)OC)c1-c1ccncc1.
What is the InChIKey of methyl 1-pentan-2-yl-5-pyridin-4-yltriazole-4-carboxylate?
The InChIKey is CMKARLLUERKVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-4-5-10(2)18-13(11-6-8-15-9-7-11)12(16-17-18)14(19)20-3/h6-10H,4-5H2,1-3H3.
What are the key properties of methyl 1-pentan-2-yl-5-pyridin-4-yltriazole-4-carboxylate?
methyl 1-pentan-2-yl-5-pyridin-4-yltriazole-4-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-pentan-2-yl-5-pyridin-4-yltriazole-4-carboxylate is sourced from PubChem (CID 107886149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).