1-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one

C13H20N4O — CID 166406125

IUPAC1-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2nncn2C(C)C)CC1
InChIInChI=1S/C13H20N4O/c1-4-12(18)16-7-5-11(6-8-16)13-15-14-9-17(13)10(2)3/h4,9-11H,1,5-8H2,2-3H3
InChIKeyQUFNBTWIDKOJHP-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.75
Rot. Bonds3

About 1-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one

1-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 166406125) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
PubChem CID166406125
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name1-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2nncn2C(C)C)CC1
InChIInChI=1S/C13H20N4O/c1-4-12(18)16-7-5-11(6-8-16)13-15-14-9-17(13)10(2)3/h4,9-11H,1,5-8H2,2-3H3
InChIKeyQUFNBTWIDKOJHP-UHFFFAOYSA-N
XLogP1.75
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one (CID 166406125) is 1-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2nncn2C(C)C)CC1.
What is the InChIKey of 1-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is QUFNBTWIDKOJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-4-12(18)16-7-5-11(6-8-16)13-15-14-9-17(13)10(2)3/h4,9-11H,1,5-8H2,2-3H3.
What are the key properties of 1-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one?
1-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 248.33 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166406125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).