tert-butyl 4-[1-(4-cyano-2-fluorophenyl)triazole-4-carbonyl]piperazine-1-carboxylate

C19H21FN6O3 — CID 155511104

IUPACtert-butyl 4-[1-(4-cyano-2-fluorophenyl)triazole-4-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cn(-c3ccc(C#N)cc3F)nn2)CC1
InChIInChI=1S/C19H21FN6O3/c1-19(2,3)29-18(28)25-8-6-24(7-9-25)17(27)15-12-26(23-22-15)16-5-4-13(11-21)10-14(16)20/h4-5,10,12H,6-9H2,1-3H3
InChIKeyBBQWHVCROOEWIC-UHFFFAOYSA-N
MW400.41 g/mol
LogP1.97
Rot. Bonds2

About tert-butyl 4-[1-(4-cyano-2-fluorophenyl)triazole-4-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[1-(4-cyano-2-fluorophenyl)triazole-4-carbonyl]piperazine-1-carboxylate (PubChem CID 155511104) has the molecular formula C19H21FN6O3 and a molecular weight of 400.41 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-cyano-2-fluorophenyl)triazole-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-cyano-2-fluorophenyl)triazole-4-carbonyl]piperazine-1-carboxylate
PubChem CID155511104
Molecular FormulaC19H21FN6O3
Molecular Weight400.41 g/mol
Exact Mass400.17
IUPAC Nametert-butyl 4-[1-(4-cyano-2-fluorophenyl)triazole-4-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cn(-c3ccc(C#N)cc3F)nn2)CC1
InChIInChI=1S/C19H21FN6O3/c1-19(2,3)29-18(28)25-8-6-24(7-9-25)17(27)15-12-26(23-22-15)16-5-4-13(11-21)10-14(16)20/h4-5,10,12H,6-9H2,1-3H3
InChIKeyBBQWHVCROOEWIC-UHFFFAOYSA-N
XLogP1.97
TPSA104.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-{[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-methyl-4-(4-methylphenyl)piperazine
CID 24818888
N-(1-cyclohexylpiperidin-4-yl)-1-(4-methylphenyl)triazole-4-carboxamide
CID 127396636
Tert-butyl 4-[1-[2-chloro-4-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate
CID 155517636
Tert-butyl 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate
CID 155525761
Tert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate
CID 155530371
Tert-butyl 4-[1-(4-cyano-2-fluorophenyl)triazole-4-carbonyl]oxypiperidine-1-carboxylate
CID 155565475
Tert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate
CID 155568284
1-(4-methylphenyl)-N-(1-propan-2-ylpiperidin-4-yl)triazole-4-carboxamide
CID 162661301
1-{[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(4-fluorophenyl)piperazine
CID 24791999
N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)triazole-4-carboxamide
CID 86985554
N-[(4-methylmorpholin-2-yl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide
CID 162662613
N-[3-(diethylamino)propyl]-1-(4-methylphenyl)triazole-4-carboxamide
CID 162663698

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-cyano-2-fluorophenyl)triazole-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-cyano-2-fluorophenyl)triazole-4-carbonyl]piperazine-1-carboxylate (CID 155511104) is tert-butyl 4-[1-(4-cyano-2-fluorophenyl)triazole-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-cyano-2-fluorophenyl)triazole-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-cyano-2-fluorophenyl)triazole-4-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2cn(-c3ccc(C#N)cc3F)nn2)CC1.
What is the InChIKey of tert-butyl 4-[1-(4-cyano-2-fluorophenyl)triazole-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is BBQWHVCROOEWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O3/c1-19(2,3)29-18(28)25-8-6-24(7-9-25)17(27)15-12-26(23-22-15)16-5-4-13(11-21)10-14(16)20/h4-5,10,12H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(4-cyano-2-fluorophenyl)triazole-4-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[1-(4-cyano-2-fluorophenyl)triazole-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 400.41 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-cyano-2-fluorophenyl)triazole-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 155511104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).