tert-butyl 4-[1-(2-methoxyphenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C19H24N4O3 — CID 44588427

IUPACtert-butyl 4-[1-(2-methoxyphenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1ccccc1-n1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)nn1
InChIInChI=1S/C19H24N4O3/c1-19(2,3)26-18(24)22-11-9-14(10-12-22)15-13-23(21-20-15)16-7-5-6-8-17(16)25-4/h5-9,13H,10-12H2,1-4H3
InChIKeyYFCBVJGIYXXZBZ-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.30
Rot. Bonds3

About tert-butyl 4-[1-(2-methoxyphenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[1-(2-methoxyphenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 44588427) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is tert-butyl 4-[1-(2-methoxyphenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2-methoxyphenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID44588427
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Nametert-butyl 4-[1-(2-methoxyphenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1ccccc1-n1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)nn1
InChIInChI=1S/C19H24N4O3/c1-19(2,3)26-18(24)22-11-9-14(10-12-22)15-13-23(21-20-15)16-7-5-6-8-17(16)25-4/h5-9,13H,10-12H2,1-4H3
InChIKeyYFCBVJGIYXXZBZ-UHFFFAOYSA-N
XLogP3.30
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2-methoxyphenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2-methoxyphenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 44588427) is tert-butyl 4-[1-(2-methoxyphenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2-methoxyphenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2-methoxyphenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is COc1ccccc1-n1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)nn1.
What is the InChIKey of tert-butyl 4-[1-(2-methoxyphenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is YFCBVJGIYXXZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-19(2,3)26-18(24)22-11-9-14(10-12-22)15-13-23(21-20-15)16-7-5-6-8-17(16)25-4/h5-9,13H,10-12H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(2-methoxyphenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[1-(2-methoxyphenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 356.43 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2-methoxyphenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 44588427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).