propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C16H18FN5O2 — CID 11674352

IUPACpropan-2-yl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)OC(=O)N1CC=C(c2cn(-c3cccnc3F)nn2)CC1
InChIInChI=1S/C16H18FN5O2/c1-11(2)24-16(23)21-8-5-12(6-9-21)13-10-22(20-19-13)14-4-3-7-18-15(14)17/h3-5,7,10-11H,6,8-9H2,1-2H3
InChIKeyMWBWDQVGXJWEDX-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.44
Rot. Bonds3

About propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 11674352) has the molecular formula C16H18FN5O2 and a molecular weight of 331.35 g/mol. Its IUPAC name is propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID11674352
Molecular FormulaC16H18FN5O2
Molecular Weight331.35 g/mol
Exact Mass331.14
IUPAC Namepropan-2-yl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)OC(=O)N1CC=C(c2cn(-c3cccnc3F)nn2)CC1
InChIInChI=1S/C16H18FN5O2/c1-11(2)24-16(23)21-8-5-12(6-9-21)13-10-22(20-19-13)14-4-3-7-18-15(14)17/h3-5,7,10-11H,6,8-9H2,1-2H3
InChIKeyMWBWDQVGXJWEDX-UHFFFAOYSA-N
XLogP2.44
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Ftidc
CID 11245287
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
(5R)-3-(3-fluoro-4-pyridin-3-ylphenyl)-5-(1H-1,2,3-triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 23626128
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-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-(pyridin-4-yl)-1H-[1,2,3]triazol-4-yl]-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 44588462
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carboxylate
CID 89682527
4-[1-Ethoxymethyl-5-(4-fluoro-phenyl)-1H-[1,2,3]triazol-4-yl]-pyridine
CID 44290243

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 11674352) is propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)OC(=O)N1CC=C(c2cn(-c3cccnc3F)nn2)CC1.
What is the InChIKey of propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is MWBWDQVGXJWEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O2/c1-11(2)24-16(23)21-8-5-12(6-9-21)13-10-22(20-19-13)14-4-3-7-18-15(14)17/h3-5,7,10-11H,6,8-9H2,1-2H3.
What are the key properties of propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 331.35 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 11674352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).