4-[5-[(4-tert-butylphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidine

C18H26N4 — CID 82568364

IUPAC4-[5-[(4-tert-butylphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidine
SMILESCC(C)(C)c1ccc(Cc2nc(C3CCNCC3)n[nH]2)cc1
InChIInChI=1S/C18H26N4/c1-18(2,3)15-6-4-13(5-7-15)12-16-20-17(22-21-16)14-8-10-19-11-9-14/h4-7,14,19H,8-12H2,1-3H3,(H,20,21,22)
InChIKeyRAJHGVBEROEMCI-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.16
Rot. Bonds3

About 4-[5-[(4-tert-butylphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidine

4-[5-[(4-tert-butylphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidine (PubChem CID 82568364) has the molecular formula C18H26N4 and a molecular weight of 298.43 g/mol. Its IUPAC name is 4-[5-[(4-tert-butylphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name4-[5-[(4-tert-butylphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidine
PubChem CID82568364
Molecular FormulaC18H26N4
Molecular Weight298.43 g/mol
Exact Mass298.22
IUPAC Name4-[5-[(4-tert-butylphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidine
SMILESCC(C)(C)c1ccc(Cc2nc(C3CCNCC3)n[nH]2)cc1
InChIInChI=1S/C18H26N4/c1-18(2,3)15-6-4-13(5-7-15)12-16-20-17(22-21-16)14-8-10-19-11-9-14/h4-7,14,19H,8-12H2,1-3H3,(H,20,21,22)
InChIKeyRAJHGVBEROEMCI-UHFFFAOYSA-N
XLogP3.16
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]piperidine
CID 82568363
4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 61338923
5-[(4-bromophenyl)methyl]-3-cyclopentyl-1H-1,2,4-triazole
CID 61338319
4-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine
CID 82463437
4-[(3-cyclopentyl-1H-1,2,4-triazol-5-yl)methyl]pyridine
CID 61338891
3-cyclopropyl-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole
CID 66487223
4-[5-[(4-ethoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]piperidine
CID 131927834
5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-methoxyaniline
CID 82478547
4-(5-benzyl-1H-1,2,4-triazol-3-yl)-1-(2-methylpropyl)piperidine
CID 174588681
5-[(4-fluorophenyl)methyl]-3-pyrrolidin-2-yl-1H-1,2,4-triazole
CID 16677923
4-[(3-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]piperidine
CID 79606608
5-[2-(4-bromophenyl)ethyl]-3-cyclopropyl-1H-1,2,4-triazole
CID 82489831

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-tert-butylphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 4-[5-[(4-tert-butylphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidine (CID 82568364) is 4-[5-[(4-tert-butylphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 4-[5-[(4-tert-butylphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 4-[5-[(4-tert-butylphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidine is CC(C)(C)c1ccc(Cc2nc(C3CCNCC3)n[nH]2)cc1.
What is the InChIKey of 4-[5-[(4-tert-butylphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidine?
The InChIKey is RAJHGVBEROEMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4/c1-18(2,3)15-6-4-13(5-7-15)12-16-20-17(22-21-16)14-8-10-19-11-9-14/h4-7,14,19H,8-12H2,1-3H3,(H,20,21,22).
What are the key properties of 4-[5-[(4-tert-butylphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidine?
4-[5-[(4-tert-butylphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidine has a molecular weight of 298.43 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-tert-butylphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 82568364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).