tert-butyl 4-(1-phenyltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C18H22N4O2 — CID 19705292

IUPACtert-butyl 4-(1-phenyltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cn(-c3ccccc3)nn2)CC1
InChIInChI=1S/C18H22N4O2/c1-18(2,3)24-17(23)21-11-9-14(10-12-21)16-13-22(20-19-16)15-7-5-4-6-8-15/h4-9,13H,10-12H2,1-3H3
InChIKeyASVIRPJBVKLRRZ-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.29
Rot. Bonds2

About tert-butyl 4-(1-phenyltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(1-phenyltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 19705292) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is tert-butyl 4-(1-phenyltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-phenyltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID19705292
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Nametert-butyl 4-(1-phenyltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cn(-c3ccccc3)nn2)CC1
InChIInChI=1S/C18H22N4O2/c1-18(2,3)24-17(23)21-11-9-14(10-12-21)16-13-22(20-19-16)15-7-5-4-6-8-15/h4-9,13H,10-12H2,1-3H3
InChIKeyASVIRPJBVKLRRZ-UHFFFAOYSA-N
XLogP3.29
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-phenyltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-phenyltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 19705292) is tert-butyl 4-(1-phenyltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-phenyltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-phenyltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cn(-c3ccccc3)nn2)CC1.
What is the InChIKey of tert-butyl 4-(1-phenyltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ASVIRPJBVKLRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-18(2,3)24-17(23)21-11-9-14(10-12-21)16-13-22(20-19-16)15-7-5-4-6-8-15/h4-9,13H,10-12H2,1-3H3.
What are the key properties of tert-butyl 4-(1-phenyltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(1-phenyltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 326.40 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-phenyltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 19705292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).