tert-butyl 4-(1,5-diphenyl-1,2,4-triazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C24H26N4O2 — CID 177339572

IUPACtert-butyl 4-(1,5-diphenyl-1,2,4-triazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2nc(-c3ccccc3)n(-c3ccccc3)n2)CC1
InChIInChI=1S/C24H26N4O2/c1-24(2,3)30-23(29)27-16-14-18(15-17-27)21-25-22(19-10-6-4-7-11-19)28(26-21)20-12-8-5-9-13-20/h4-14H,15-17H2,1-3H3
InChIKeyVVQLGNUNJXWZNG-UHFFFAOYSA-N
MW402.50 g/mol
LogP4.96
Rot. Bonds3

About tert-butyl 4-(1,5-diphenyl-1,2,4-triazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(1,5-diphenyl-1,2,4-triazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 177339572) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is tert-butyl 4-(1,5-diphenyl-1,2,4-triazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1,5-diphenyl-1,2,4-triazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID177339572
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Nametert-butyl 4-(1,5-diphenyl-1,2,4-triazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2nc(-c3ccccc3)n(-c3ccccc3)n2)CC1
InChIInChI=1S/C24H26N4O2/c1-24(2,3)30-23(29)27-16-14-18(15-17-27)21-25-22(19-10-6-4-7-11-19)28(26-21)20-12-8-5-9-13-20/h4-14H,15-17H2,1-3H3
InChIKeyVVQLGNUNJXWZNG-UHFFFAOYSA-N
XLogP4.96
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-(1,5-diphenyl-1,2,4-triazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
tert-butyl 4-(1-methyl-4,5-diphenylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177339499
tert-butyl 4-[4-methyl-1-(2-methylphenyl)-5-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177339494
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58913408
tert-butyl 4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170565077
tert-butyl 4-(5-bromopyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122482495
tert-butyl 4-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166095111
tert-butyl 4-pyrimidin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142573654
tert-butyl 4-quinazolin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130378056
tert-butyl 1,3-diphenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 58417776

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1,5-diphenyl-1,2,4-triazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1,5-diphenyl-1,2,4-triazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 177339572) is tert-butyl 4-(1,5-diphenyl-1,2,4-triazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1,5-diphenyl-1,2,4-triazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1,5-diphenyl-1,2,4-triazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2nc(-c3ccccc3)n(-c3ccccc3)n2)CC1.
What is the InChIKey of tert-butyl 4-(1,5-diphenyl-1,2,4-triazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is VVQLGNUNJXWZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-24(2,3)30-23(29)27-16-14-18(15-17-27)21-25-22(19-10-6-4-7-11-19)28(26-21)20-12-8-5-9-13-20/h4-14H,15-17H2,1-3H3.
What are the key properties of tert-butyl 4-(1,5-diphenyl-1,2,4-triazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(1,5-diphenyl-1,2,4-triazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 402.50 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1,5-diphenyl-1,2,4-triazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 177339572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).