1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-ethoxyethanone

C17H25N7O2 — CID 72899281

IUPAC1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CCC(c2nnc(Cn3cncn3)n2C2CC2)CC1
InChIInChI=1S/C17H25N7O2/c1-2-26-10-16(25)22-7-5-13(6-8-22)17-21-20-15(24(17)14-3-4-14)9-23-12-18-11-19-23/h11-14H,2-10H2,1H3
InChIKeyGEUJEYNEFSYBQY-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.00
Rot. Bonds7

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

1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-ethoxyethanone (PubChem CID 72899281) has the molecular formula C17H25N7O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-ethoxyethanone.

Molecular Properties

Compound Name1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-ethoxyethanone
PubChem CID72899281
Molecular FormulaC17H25N7O2
Molecular Weight359.43 g/mol
Exact Mass359.21
IUPAC Name1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CCC(c2nnc(Cn3cncn3)n2C2CC2)CC1
InChIInChI=1S/C17H25N7O2/c1-2-26-10-16(25)22-7-5-13(6-8-22)17-21-20-15(24(17)14-3-4-14)9-23-12-18-11-19-23/h11-14H,2-10H2,1H3
InChIKeyGEUJEYNEFSYBQY-UHFFFAOYSA-N
XLogP1.00
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-ethoxyethanone?
The IUPAC name of 1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-ethoxyethanone (CID 72899281) is 1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-ethoxyethanone.
What is the SMILES notation for 1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-ethoxyethanone?
The canonical SMILES for 1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-ethoxyethanone is CCOCC(=O)N1CCC(c2nnc(Cn3cncn3)n2C2CC2)CC1.
What is the InChIKey of 1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-ethoxyethanone?
The InChIKey is GEUJEYNEFSYBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O2/c1-2-26-10-16(25)22-7-5-13(6-8-22)17-21-20-15(24(17)14-3-4-14)9-23-12-18-11-19-23/h11-14H,2-10H2,1H3.
What are the key properties of 1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-ethoxyethanone?
1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-ethoxyethanone has a molecular weight of 359.43 g/mol, XLogP of 1.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-ethoxyethanone is sourced from PubChem (CID 72899281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).