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

C17H21N5O2 — CID 44588462

IUPACtert-butyl 4-(1-pyridin-4-yltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cn(-c3ccncc3)nn2)CC1
InChIInChI=1S/C17H21N5O2/c1-17(2,3)24-16(23)21-10-6-13(7-11-21)15-12-22(20-19-15)14-4-8-18-9-5-14/h4-6,8-9,12H,7,10-11H2,1-3H3
InChIKeyYZMQBHNRNAXMLR-UHFFFAOYSA-N
MW327.39 g/mol
LogP2.69
Rot. Bonds2

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

tert-butyl 4-(1-pyridin-4-yltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 44588462) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is tert-butyl 4-(1-pyridin-4-yltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-pyridin-4-yltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID44588462
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Nametert-butyl 4-(1-pyridin-4-yltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cn(-c3ccncc3)nn2)CC1
InChIInChI=1S/C17H21N5O2/c1-17(2,3)24-16(23)21-10-6-13(7-11-21)15-12-22(20-19-15)14-4-8-18-9-5-14/h4-6,8-9,12H,7,10-11H2,1-3H3
InChIKeyYZMQBHNRNAXMLR-UHFFFAOYSA-N
XLogP2.69
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ftidc
CID 11245287
propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11674352
propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11695894
1-Tert-butoxycarbonyl-4-(1-phenyl-1,2,3-triazol-4-yl)-1,2,3,6-tetrahydropyridine
CID 19705292
tert-Butyl-4-[1-(2-fluorophenyl)-1H-1,2,3-triazol-4-yl]-3,6-dihydropyridine-1(2H)-carboxylate
CID 44588385
tert-butyl 4-[1-(3-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 44588386
tert-Butyl 4-[1-(4-fluorophenyl)-1H-[1,2,3]triazol-4-yl]-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 44588425
tert-Butyl-4-[1-(2-methylphenyl)-1H-1,2,3-triazol-4-yl]-3,6-dihydropyridine-1(2H)-carboxylate
CID 44588426
tert-Butyl-4-[1-pyridin-2-yl-1H-1,2,3-triazol-4-yl]-3,6-dihydropyridine-1(2H)-carboxylate
CID 44588460
tert-Butyl 4-[1-(pyridin-3-yl)-1H-[1,2,3]triazol-4-yl]-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 44588461
tert-butyl 4-[1-(3-fluoro-2-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 44588463
tert-butyl 4-[1-(3-fluoro-2-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 44588464

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-pyridin-4-yltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-pyridin-4-yltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 44588462) is tert-butyl 4-(1-pyridin-4-yltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-pyridin-4-yltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-pyridin-4-yltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cn(-c3ccncc3)nn2)CC1.
What is the InChIKey of tert-butyl 4-(1-pyridin-4-yltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is YZMQBHNRNAXMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-17(2,3)24-16(23)21-10-6-13(7-11-21)15-12-22(20-19-15)14-4-8-18-9-5-14/h4-6,8-9,12H,7,10-11H2,1-3H3.
What are the key properties of tert-butyl 4-(1-pyridin-4-yltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(1-pyridin-4-yltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 327.39 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-pyridin-4-yltriazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 44588462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).