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

C19H35N5 — CID 70710302

IUPAC1-(2,2-dimethylpropyl)-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
SMILESCCn1c(CN2CCCC2)nnc1C1CCN(CC(C)(C)C)CC1
InChIInChI=1S/C19H35N5/c1-5-24-17(14-22-10-6-7-11-22)20-21-18(24)16-8-12-23(13-9-16)15-19(2,3)4/h16H,5-15H2,1-4H3
InChIKeyYFOFJPRTIKNZDW-UHFFFAOYSA-N
MW333.52 g/mol
LogP3.12
Rot. Bonds5

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

1-(2,2-dimethylpropyl)-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine (PubChem CID 70710302) has the molecular formula C19H35N5 and a molecular weight of 333.52 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
PubChem CID70710302
Molecular FormulaC19H35N5
Molecular Weight333.52 g/mol
Exact Mass333.29
IUPAC Name1-(2,2-dimethylpropyl)-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
SMILESCCn1c(CN2CCCC2)nnc1C1CCN(CC(C)(C)C)CC1
InChIInChI=1S/C19H35N5/c1-5-24-17(14-22-10-6-7-11-22)20-21-18(24)16-8-12-23(13-9-16)15-19(2,3)4/h16H,5-15H2,1-4H3
InChIKeyYFOFJPRTIKNZDW-UHFFFAOYSA-N
XLogP3.12
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 1-(2,2-dimethylpropyl)-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine (CID 70710302) is 1-(2,2-dimethylpropyl)-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 1-(2,2-dimethylpropyl)-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine is CCn1c(CN2CCCC2)nnc1C1CCN(CC(C)(C)C)CC1.
What is the InChIKey of 1-(2,2-dimethylpropyl)-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The InChIKey is YFOFJPRTIKNZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5/c1-5-24-17(14-22-10-6-7-11-22)20-21-18(24)16-8-12-23(13-9-16)15-19(2,3)4/h16H,5-15H2,1-4H3.
What are the key properties of 1-(2,2-dimethylpropyl)-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
1-(2,2-dimethylpropyl)-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine has a molecular weight of 333.52 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 70710302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).