1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pent-4-en-1-one

C14H22N4O — CID 99833920

IUPAC1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CCC(c2n[nH]c(CC)n2)CC1
InChIInChI=1S/C14H22N4O/c1-3-5-6-13(19)18-9-7-11(8-10-18)14-15-12(4-2)16-17-14/h3,11H,1,4-10H2,2H3,(H,15,16,17)
InChIKeyZQDVULZLVMSAFG-UHFFFAOYSA-N
MW262.36 g/mol
LogP2.04
Rot. Bonds5

About 1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pent-4-en-1-one

1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pent-4-en-1-one (PubChem CID 99833920) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pent-4-en-1-one
PubChem CID99833920
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CCC(c2n[nH]c(CC)n2)CC1
InChIInChI=1S/C14H22N4O/c1-3-5-6-13(19)18-9-7-11(8-10-18)14-15-12(4-2)16-17-14/h3,11H,1,4-10H2,2H3,(H,15,16,17)
InChIKeyZQDVULZLVMSAFG-UHFFFAOYSA-N
XLogP2.04
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pent-4-en-1-one?
The IUPAC name of 1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pent-4-en-1-one (CID 99833920) is 1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pent-4-en-1-one.
What is the SMILES notation for 1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pent-4-en-1-one?
The canonical SMILES for 1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pent-4-en-1-one is C=CCCC(=O)N1CCC(c2n[nH]c(CC)n2)CC1.
What is the InChIKey of 1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pent-4-en-1-one?
The InChIKey is ZQDVULZLVMSAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-3-5-6-13(19)18-9-7-11(8-10-18)14-15-12(4-2)16-17-14/h3,11H,1,4-10H2,2H3,(H,15,16,17).
What are the key properties of 1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pent-4-en-1-one?
1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pent-4-en-1-one has a molecular weight of 262.36 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pent-4-en-1-one is sourced from PubChem (CID 99833920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).