N-tert-butyl-2-(4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide

C18H25N5O — CID 87052256

IUPACN-tert-butyl-2-(4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCCC1c1nncn1-c1ccccc1
InChIInChI=1S/C18H25N5O/c1-18(2,3)20-17(24)22-12-8-7-11-15(22)16-21-19-13-23(16)14-9-5-4-6-10-14/h4-6,9-10,13,15H,7-8,11-12H2,1-3H3,(H,20,24)
InChIKeyBBJMZXBNNXNFHF-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.30
Rot. Bonds2

About N-tert-butyl-2-(4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide

N-tert-butyl-2-(4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide (PubChem CID 87052256) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is N-tert-butyl-2-(4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-(4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
PubChem CID87052256
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC NameN-tert-butyl-2-(4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCCC1c1nncn1-c1ccccc1
InChIInChI=1S/C18H25N5O/c1-18(2,3)20-17(24)22-12-8-7-11-15(22)16-21-19-13-23(16)14-9-5-4-6-10-14/h4-6,9-10,13,15H,7-8,11-12H2,1-3H3,(H,20,24)
InChIKeyBBJMZXBNNXNFHF-UHFFFAOYSA-N
XLogP3.30
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-tert-butyl-2-(4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide (CID 87052256) is N-tert-butyl-2-(4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-2-(4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-tert-butyl-2-(4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide is CC(C)(C)NC(=O)N1CCCCC1c1nncn1-c1ccccc1.
What is the InChIKey of N-tert-butyl-2-(4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
The InChIKey is BBJMZXBNNXNFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O/c1-18(2,3)20-17(24)22-12-8-7-11-15(22)16-21-19-13-23(16)14-9-5-4-6-10-14/h4-6,9-10,13,15H,7-8,11-12H2,1-3H3,(H,20,24).
What are the key properties of N-tert-butyl-2-(4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
N-tert-butyl-2-(4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide has a molecular weight of 327.43 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 87052256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).