tert-butyl 3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate

C12H19N3O2 — CID 58417773

IUPACtert-butyl 3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
SMILESCc1nnc2n1CCC(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C12H19N3O2/c1-8-13-14-10-7-9(5-6-15(8)10)11(16)17-12(2,3)4/h9H,5-7H2,1-4H3
InChIKeyYFSWSKCBRBNXFJ-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.49
Rot. Bonds1

About tert-butyl 3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate

tert-butyl 3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate (PubChem CID 58417773) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is tert-butyl 3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
PubChem CID58417773
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Nametert-butyl 3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
SMILESCc1nnc2n1CCC(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C12H19N3O2/c1-8-13-14-10-7-9(5-6-15(8)10)11(16)17-12(2,3)4/h9H,5-7H2,1-4H3
InChIKeyYFSWSKCBRBNXFJ-UHFFFAOYSA-N
XLogP1.49
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
The IUPAC name of tert-butyl 3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate (CID 58417773) is tert-butyl 3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate is Cc1nnc2n1CCC(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
The InChIKey is YFSWSKCBRBNXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-8-13-14-10-7-9(5-6-15(8)10)11(16)17-12(2,3)4/h9H,5-7H2,1-4H3.
What are the key properties of tert-butyl 3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
tert-butyl 3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate is sourced from PubChem (CID 58417773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).