4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylpiperidine

C16H27N5 — CID 70786737

IUPAC4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylpiperidine
SMILESCN1CCC(c2nnc(CN3CCCC3)n2C2CC2)CC1
InChIInChI=1S/C16H27N5/c1-19-10-6-13(7-11-19)16-18-17-15(21(16)14-4-5-14)12-20-8-2-3-9-20/h13-14H,2-12H2,1H3
InChIKeyKUYBKEFREPYQKO-UHFFFAOYSA-N
MW289.43 g/mol
LogP2.02
Rot. Bonds4

About 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylpiperidine

4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylpiperidine (PubChem CID 70786737) has the molecular formula C16H27N5 and a molecular weight of 289.43 g/mol. Its IUPAC name is 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylpiperidine.

Molecular Properties

Compound Name4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylpiperidine
PubChem CID70786737
Molecular FormulaC16H27N5
Molecular Weight289.43 g/mol
Exact Mass289.23
IUPAC Name4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylpiperidine
SMILESCN1CCC(c2nnc(CN3CCCC3)n2C2CC2)CC1
InChIInChI=1S/C16H27N5/c1-19-10-6-13(7-11-19)16-18-17-15(21(16)14-4-5-14)12-20-8-2-3-9-20/h13-14H,2-12H2,1H3
InChIKeyKUYBKEFREPYQKO-UHFFFAOYSA-N
XLogP2.02
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylpiperidine?
The IUPAC name of 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylpiperidine (CID 70786737) is 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylpiperidine.
What is the SMILES notation for 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylpiperidine?
The canonical SMILES for 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylpiperidine is CN1CCC(c2nnc(CN3CCCC3)n2C2CC2)CC1.
What is the InChIKey of 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylpiperidine?
The InChIKey is KUYBKEFREPYQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5/c1-19-10-6-13(7-11-19)16-18-17-15(21(16)14-4-5-14)12-20-8-2-3-9-20/h13-14H,2-12H2,1H3.
What are the key properties of 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylpiperidine?
4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylpiperidine has a molecular weight of 289.43 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylpiperidine is sourced from PubChem (CID 70786737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).