tert-butyl 5-methyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate

C14H18N4O2 — CID 103112569

IUPACtert-butyl 5-methyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)nnn1Cc1cccnc1
InChIInChI=1S/C14H18N4O2/c1-10-12(13(19)20-14(2,3)4)16-17-18(10)9-11-6-5-7-15-8-11/h5-8H,9H2,1-4H3
InChIKeyMWNKZHNPMFVBJP-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.99
Rot. Bonds3

About tert-butyl 5-methyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate

tert-butyl 5-methyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate (PubChem CID 103112569) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is tert-butyl 5-methyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate
PubChem CID103112569
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Nametert-butyl 5-methyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)nnn1Cc1cccnc1
InChIInChI=1S/C14H18N4O2/c1-10-12(13(19)20-14(2,3)4)16-17-18(10)9-11-6-5-7-15-8-11/h5-8H,9H2,1-4H3
InChIKeyMWNKZHNPMFVBJP-UHFFFAOYSA-N
XLogP1.99
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 5-methyl-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylate
CID 103112802
tert-butyl 5-methyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylate
CID 103112659
5-tert-butyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylic acid
CID 55031458
ethyl 5-propan-2-yl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate
CID 103105296
tert-butyl 5-methyl-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate
CID 103112684
tert-butyl 1-(2-ethylbutyl)-5-methyltriazole-4-carboxylate
CID 103112596
ethyl 5-methyl-4-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carboxylate
CID 83233129
methyl 1-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 59583410
ethyl 5-propyl-1-(2-pyridin-3-ylethyl)triazole-4-carboxylate
CID 103106221
ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 2764580
tert-butyl pyridine-3-carboxylate;ethane
CID 174774588
[5-iodo-1-(pyridin-3-ylmethyl)triazol-4-yl]methanol
CID 125478317

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate?
The IUPAC name of tert-butyl 5-methyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate (CID 103112569) is tert-butyl 5-methyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate is Cc1c(C(=O)OC(C)(C)C)nnn1Cc1cccnc1.
What is the InChIKey of tert-butyl 5-methyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate?
The InChIKey is MWNKZHNPMFVBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-10-12(13(19)20-14(2,3)4)16-17-18(10)9-11-6-5-7-15-8-11/h5-8H,9H2,1-4H3.
What are the key properties of tert-butyl 5-methyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate?
tert-butyl 5-methyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate is sourced from PubChem (CID 103112569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).