(Z)-2-methyl-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pent-2-en-1-one

C14H22N4O — CID 51079817

IUPAC(Z)-2-methyl-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pent-2-en-1-one
SMILESCC/C=C(/C)C(=O)N1CCC(c2nncn2C)CC1
InChIInChI=1S/C14H22N4O/c1-4-5-11(2)14(19)18-8-6-12(7-9-18)13-16-15-10-17(13)3/h5,10,12H,4,6-9H2,1-3H3/b11-5-
InChIKeyBVKDHFLKKGATFD-WZUFQYTHSA-N
MW262.36 g/mol
LogP1.88
Rot. Bonds3

About (Z)-2-methyl-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pent-2-en-1-one

(Z)-2-methyl-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pent-2-en-1-one (PubChem CID 51079817) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is (Z)-2-methyl-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pent-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-methyl-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pent-2-en-1-one
PubChem CID51079817
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name(Z)-2-methyl-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pent-2-en-1-one
SMILESCC/C=C(/C)C(=O)N1CCC(c2nncn2C)CC1
InChIInChI=1S/C14H22N4O/c1-4-5-11(2)14(19)18-8-6-12(7-9-18)13-16-15-10-17(13)3/h5,10,12H,4,6-9H2,1-3H3/b11-5-
InChIKeyBVKDHFLKKGATFD-WZUFQYTHSA-N
XLogP1.88
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.88
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 (Z)-2-methyl-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pent-2-en-1-one?
The IUPAC name of (Z)-2-methyl-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pent-2-en-1-one (CID 51079817) is (Z)-2-methyl-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pent-2-en-1-one.
What is the SMILES notation for (Z)-2-methyl-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pent-2-en-1-one?
The canonical SMILES for (Z)-2-methyl-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pent-2-en-1-one is CC/C=C(/C)C(=O)N1CCC(c2nncn2C)CC1.
What is the InChIKey of (Z)-2-methyl-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pent-2-en-1-one?
The InChIKey is BVKDHFLKKGATFD-WZUFQYTHSA-N. The full InChI is InChI=1S/C14H22N4O/c1-4-5-11(2)14(19)18-8-6-12(7-9-18)13-16-15-10-17(13)3/h5,10,12H,4,6-9H2,1-3H3/b11-5-.
What are the key properties of (Z)-2-methyl-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pent-2-en-1-one?
(Z)-2-methyl-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pent-2-en-1-one has a molecular weight of 262.36 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pent-2-en-1-one is sourced from PubChem (CID 51079817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).