2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]ethanone

C16H25N5O — CID 126834270

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]ethanone
SMILESCc1nc(N2CCN(C(=O)CC3CC4CCC3C4)CC2)n[nH]1
InChIInChI=1S/C16H25N5O/c1-11-17-16(19-18-11)21-6-4-20(5-7-21)15(22)10-14-9-12-2-3-13(14)8-12/h12-14H,2-10H2,1H3,(H,17,18,19)
InChIKeyPKDLQPDZUBGGSH-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.59
Rot. Bonds3

About 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]ethanone

2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]ethanone (PubChem CID 126834270) has the molecular formula C16H25N5O and a molecular weight of 303.41 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]ethanone
PubChem CID126834270
Molecular FormulaC16H25N5O
Molecular Weight303.41 g/mol
Exact Mass303.21
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]ethanone
SMILESCc1nc(N2CCN(C(=O)CC3CC4CCC3C4)CC2)n[nH]1
InChIInChI=1S/C16H25N5O/c1-11-17-16(19-18-11)21-6-4-20(5-7-21)15(22)10-14-9-12-2-3-13(14)8-12/h12-14H,2-10H2,1H3,(H,17,18,19)
InChIKeyPKDLQPDZUBGGSH-UHFFFAOYSA-N
XLogP1.59
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]ethanone (CID 126834270) is 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]ethanone is Cc1nc(N2CCN(C(=O)CC3CC4CCC3C4)CC2)n[nH]1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]ethanone?
The InChIKey is PKDLQPDZUBGGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O/c1-11-17-16(19-18-11)21-6-4-20(5-7-21)15(22)10-14-9-12-2-3-13(14)8-12/h12-14H,2-10H2,1H3,(H,17,18,19).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]ethanone?
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]ethanone has a molecular weight of 303.41 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 126834270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).