tert-butyl 4-[4-(4-cyanophenyl)-5-oxo-1,2,4-triazol-1-yl]piperidine-1-carboxylate

C19H23N5O3 — CID 59175798

IUPACtert-butyl 4-[4-(4-cyanophenyl)-5-oxo-1,2,4-triazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ncn(-c3ccc(C#N)cc3)c2=O)CC1
InChIInChI=1S/C19H23N5O3/c1-19(2,3)27-18(26)22-10-8-16(9-11-22)24-17(25)23(13-21-24)15-6-4-14(12-20)5-7-15/h4-7,13,16H,8-11H2,1-3H3
InChIKeyPXALOWWLGKDNDA-UHFFFAOYSA-N
MW369.43 g/mol
LogP2.48
Rot. Bonds2

About tert-butyl 4-[4-(4-cyanophenyl)-5-oxo-1,2,4-triazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(4-cyanophenyl)-5-oxo-1,2,4-triazol-1-yl]piperidine-1-carboxylate (PubChem CID 59175798) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-cyanophenyl)-5-oxo-1,2,4-triazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-cyanophenyl)-5-oxo-1,2,4-triazol-1-yl]piperidine-1-carboxylate
PubChem CID59175798
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Nametert-butyl 4-[4-(4-cyanophenyl)-5-oxo-1,2,4-triazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ncn(-c3ccc(C#N)cc3)c2=O)CC1
InChIInChI=1S/C19H23N5O3/c1-19(2,3)27-18(26)22-10-8-16(9-11-22)24-17(25)23(13-21-24)15-6-4-14(12-20)5-7-15/h4-7,13,16H,8-11H2,1-3H3
InChIKeyPXALOWWLGKDNDA-UHFFFAOYSA-N
XLogP2.48
TPSA93.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
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CID 18509724
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tert-butyl 4-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]propyl]piperidine-1-carboxylate
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tert-butyl 4-[4-(4-cyano-2-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 170855204
tert-butyl 4-[4-(5-cyano-2-fluorophenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172915331
tert-butyl 4-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172989944
tert-butyl 4-[9-(1-bromoethyl)-7-cyano-4-methyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-cyanophenyl)-5-oxo-1,2,4-triazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-cyanophenyl)-5-oxo-1,2,4-triazol-1-yl]piperidine-1-carboxylate (CID 59175798) is tert-butyl 4-[4-(4-cyanophenyl)-5-oxo-1,2,4-triazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-cyanophenyl)-5-oxo-1,2,4-triazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-cyanophenyl)-5-oxo-1,2,4-triazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2ncn(-c3ccc(C#N)cc3)c2=O)CC1.
What is the InChIKey of tert-butyl 4-[4-(4-cyanophenyl)-5-oxo-1,2,4-triazol-1-yl]piperidine-1-carboxylate?
The InChIKey is PXALOWWLGKDNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-19(2,3)27-18(26)22-10-8-16(9-11-22)24-17(25)23(13-21-24)15-6-4-14(12-20)5-7-15/h4-7,13,16H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(4-cyanophenyl)-5-oxo-1,2,4-triazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(4-cyanophenyl)-5-oxo-1,2,4-triazol-1-yl]piperidine-1-carboxylate has a molecular weight of 369.43 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-cyanophenyl)-5-oxo-1,2,4-triazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59175798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).