1-(2,2-dimethylpropyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine

C17H28N6 — CID 72905756

IUPAC1-(2,2-dimethylpropyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
SMILESCn1c(Cn2ccnc2)nnc1C1CCCN(CC(C)(C)C)C1
InChIInChI=1S/C17H28N6/c1-17(2,3)12-22-8-5-6-14(10-22)16-20-19-15(21(16)4)11-23-9-7-18-13-23/h7,9,13-14H,5-6,8,10-12H2,1-4H3
InChIKeyKTVNVLSWUDMAMU-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.29
Rot. Bonds4

About 1-(2,2-dimethylpropyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine

1-(2,2-dimethylpropyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine (PubChem CID 72905756) has the molecular formula C17H28N6 and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
PubChem CID72905756
Molecular FormulaC17H28N6
Molecular Weight316.45 g/mol
Exact Mass316.24
IUPAC Name1-(2,2-dimethylpropyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
SMILESCn1c(Cn2ccnc2)nnc1C1CCCN(CC(C)(C)C)C1
InChIInChI=1S/C17H28N6/c1-17(2,3)12-22-8-5-6-14(10-22)16-20-19-15(21(16)4)11-23-9-7-18-13-23/h7,9,13-14H,5-6,8,10-12H2,1-4H3
InChIKeyKTVNVLSWUDMAMU-UHFFFAOYSA-N
XLogP2.29
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 1-(2,2-dimethylpropyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine (CID 72905756) is 1-(2,2-dimethylpropyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine is Cn1c(Cn2ccnc2)nnc1C1CCCN(CC(C)(C)C)C1.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine?
The InChIKey is KTVNVLSWUDMAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6/c1-17(2,3)12-22-8-5-6-14(10-22)16-20-19-15(21(16)4)11-23-9-7-18-13-23/h7,9,13-14H,5-6,8,10-12H2,1-4H3.
What are the key properties of 1-(2,2-dimethylpropyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine?
1-(2,2-dimethylpropyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine has a molecular weight of 316.45 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 72905756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).