2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-1-piperidin-1-ylethanone

C17H27N5O — CID 56814475

IUPAC2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(CN1CCC(c2nnc3n2CCC3)CC1)N1CCCCC1
InChIInChI=1S/C17H27N5O/c23-16(21-8-2-1-3-9-21)13-20-11-6-14(7-12-20)17-19-18-15-5-4-10-22(15)17/h14H,1-13H2
InChIKeyKHXHCJHTVDDWCW-UHFFFAOYSA-N
MW317.44 g/mol
LogP1.42
Rot. Bonds3

About 2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-1-piperidin-1-ylethanone

2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-1-piperidin-1-ylethanone (PubChem CID 56814475) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is 2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-1-piperidin-1-ylethanone
PubChem CID56814475
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Name2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(CN1CCC(c2nnc3n2CCC3)CC1)N1CCCCC1
InChIInChI=1S/C17H27N5O/c23-16(21-8-2-1-3-9-21)13-20-11-6-14(7-12-20)17-19-18-15-5-4-10-22(15)17/h14H,1-13H2
InChIKeyKHXHCJHTVDDWCW-UHFFFAOYSA-N
XLogP1.42
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-1-piperidin-1-ylethanone (CID 56814475) is 2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-1-piperidin-1-ylethanone is O=C(CN1CCC(c2nnc3n2CCC3)CC1)N1CCCCC1.
What is the InChIKey of 2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is KHXHCJHTVDDWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O/c23-16(21-8-2-1-3-9-21)13-20-11-6-14(7-12-20)17-19-18-15-5-4-10-22(15)17/h14H,1-13H2.
What are the key properties of 2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-1-piperidin-1-ylethanone?
2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 317.44 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 56814475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).