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

C18H31N5 — CID 70763733

IUPAC4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-propan-2-ylpiperidine
SMILESCC(C)N1CCC(c2nnc(CN3CCCC3)n2C2CC2)CC1
InChIInChI=1S/C18H31N5/c1-14(2)22-11-7-15(8-12-22)18-20-19-17(23(18)16-5-6-16)13-21-9-3-4-10-21/h14-16H,3-13H2,1-2H3
InChIKeyVYBPVWGEKJXUPO-UHFFFAOYSA-N
MW317.48 g/mol
LogP2.80
Rot. Bonds5

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

4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-propan-2-ylpiperidine (PubChem CID 70763733) has the molecular formula C18H31N5 and a molecular weight of 317.48 g/mol. Its IUPAC name is 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-propan-2-ylpiperidine.

Molecular Properties

Compound Name4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-propan-2-ylpiperidine
PubChem CID70763733
Molecular FormulaC18H31N5
Molecular Weight317.48 g/mol
Exact Mass317.26
IUPAC Name4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-propan-2-ylpiperidine
SMILESCC(C)N1CCC(c2nnc(CN3CCCC3)n2C2CC2)CC1
InChIInChI=1S/C18H31N5/c1-14(2)22-11-7-15(8-12-22)18-20-19-17(23(18)16-5-6-16)13-21-9-3-4-10-21/h14-16H,3-13H2,1-2H3
InChIKeyVYBPVWGEKJXUPO-UHFFFAOYSA-N
XLogP2.80
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 52.80
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-propan-2-ylpiperidine?
The IUPAC name of 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-propan-2-ylpiperidine (CID 70763733) is 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-propan-2-ylpiperidine.
What is the SMILES notation for 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-propan-2-ylpiperidine?
The canonical SMILES for 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-propan-2-ylpiperidine is CC(C)N1CCC(c2nnc(CN3CCCC3)n2C2CC2)CC1.
What is the InChIKey of 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-propan-2-ylpiperidine?
The InChIKey is VYBPVWGEKJXUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5/c1-14(2)22-11-7-15(8-12-22)18-20-19-17(23(18)16-5-6-16)13-21-9-3-4-10-21/h14-16H,3-13H2,1-2H3.
What are the key properties of 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-propan-2-ylpiperidine?
4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-propan-2-ylpiperidine has a molecular weight of 317.48 g/mol, XLogP of 2.80, 5 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-propan-2-ylpiperidine is sourced from PubChem (CID 70763733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).