1-[1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine

C16H29N5 — CID 102799146

IUPAC1-[1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine
SMILESCC(N)C1CCN(c2n[nH]c(C3CCCCCC3)n2)CC1
InChIInChI=1S/C16H29N5/c1-12(17)13-8-10-21(11-9-13)16-18-15(19-20-16)14-6-4-2-3-5-7-14/h12-14H,2-11,17H2,1H3,(H,18,19,20)
InChIKeyLCHXMSCGCTWABI-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.81
Rot. Bonds3

About 1-[1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine

1-[1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine (PubChem CID 102799146) has the molecular formula C16H29N5 and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-[1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine
PubChem CID102799146
Molecular FormulaC16H29N5
Molecular Weight291.44 g/mol
Exact Mass291.24
IUPAC Name1-[1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine
SMILESCC(N)C1CCN(c2n[nH]c(C3CCCCCC3)n2)CC1
InChIInChI=1S/C16H29N5/c1-12(17)13-8-10-21(11-9-13)16-18-15(19-20-16)14-6-4-2-3-5-7-14/h12-14H,2-11,17H2,1H3,(H,18,19,20)
InChIKeyLCHXMSCGCTWABI-UHFFFAOYSA-N
XLogP2.81
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine?
The IUPAC name of 1-[1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine (CID 102799146) is 1-[1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine.
What is the SMILES notation for 1-[1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine?
The canonical SMILES for 1-[1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine is CC(N)C1CCN(c2n[nH]c(C3CCCCCC3)n2)CC1.
What is the InChIKey of 1-[1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine?
The InChIKey is LCHXMSCGCTWABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5/c1-12(17)13-8-10-21(11-9-13)16-18-15(19-20-16)14-6-4-2-3-5-7-14/h12-14H,2-11,17H2,1H3,(H,18,19,20).
What are the key properties of 1-[1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine?
1-[1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine has a molecular weight of 291.44 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine is sourced from PubChem (CID 102799146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).