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

C18H21FN4O2 — CID 44588385

IUPACtert-butyl 4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cn(-c3ccccc3F)nn2)CC1
InChIInChI=1S/C18H21FN4O2/c1-18(2,3)25-17(24)22-10-8-13(9-11-22)15-12-23(21-20-15)16-7-5-4-6-14(16)19/h4-8,12H,9-11H2,1-3H3
InChIKeyGFWSBYBQNHQKCS-UHFFFAOYSA-N
MW344.39 g/mol
LogP3.43
Rot. Bonds2

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

tert-butyl 4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 44588385) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is tert-butyl 4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID44588385
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Nametert-butyl 4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cn(-c3ccccc3F)nn2)CC1
InChIInChI=1S/C18H21FN4O2/c1-18(2,3)25-17(24)22-10-8-13(9-11-22)15-12-23(21-20-15)16-7-5-4-6-14(16)19/h4-8,12H,9-11H2,1-3H3
InChIKeyGFWSBYBQNHQKCS-UHFFFAOYSA-N
XLogP3.43
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.43
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-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 44588385) is tert-butyl 4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cn(-c3ccccc3F)nn2)CC1.
What is the InChIKey of tert-butyl 4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is GFWSBYBQNHQKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-18(2,3)25-17(24)22-10-8-13(9-11-22)15-12-23(21-20-15)16-7-5-4-6-14(16)19/h4-8,12H,9-11H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 344.39 g/mol, XLogP of 3.43, 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-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 44588385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).