(E)-1-(2-propyl-1,2,4-triazol-3-yl)hex-3-en-2-one

C11H17N3O — CID 103454304

IUPAC(E)-1-(2-propyl-1,2,4-triazol-3-yl)hex-3-en-2-one
SMILESCC/C=C/C(=O)Cc1ncnn1CCC
InChIInChI=1S/C11H17N3O/c1-3-5-6-10(15)8-11-12-9-13-14(11)7-4-2/h5-6,9H,3-4,7-8H2,1-2H3/b6-5+
InChIKeyGABDEQGJHJJOTQ-AATRIKPKSA-N
MW207.28 g/mol
LogP1.77
Rot. Bonds6

About (E)-1-(2-propyl-1,2,4-triazol-3-yl)hex-3-en-2-one

(E)-1-(2-propyl-1,2,4-triazol-3-yl)hex-3-en-2-one (PubChem CID 103454304) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is (E)-1-(2-propyl-1,2,4-triazol-3-yl)hex-3-en-2-one.

Molecular Properties

Compound Name(E)-1-(2-propyl-1,2,4-triazol-3-yl)hex-3-en-2-one
PubChem CID103454304
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name(E)-1-(2-propyl-1,2,4-triazol-3-yl)hex-3-en-2-one
SMILESCC/C=C/C(=O)Cc1ncnn1CCC
InChIInChI=1S/C11H17N3O/c1-3-5-6-10(15)8-11-12-9-13-14(11)7-4-2/h5-6,9H,3-4,7-8H2,1-2H3/b6-5+
InChIKeyGABDEQGJHJJOTQ-AATRIKPKSA-N
XLogP1.77
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.77
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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Related Compounds

(E)-1-(2-ethyl-1,2,4-triazol-3-yl)hex-3-en-2-one
CID 103454303
(E)-1-(2-propyl-1,2,4-triazol-3-yl)pent-3-en-2-one
CID 103453420
3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)but-3-en-2-one
CID 103446445
1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-one
CID 115779985
3-methyl-3-(methylamino)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one
CID 116566382
3-amino-3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one
CID 116557013
1-(3-aminocyclopentyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
CID 116587159
1-cyclopropyl-1-hydroxy-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one
CID 103455915
ethyl 4-oxo-5-(2-propyl-1,2,4-triazol-3-yl)pentanoate
CID 112744630
1-(1,5-dimethylpyrazol-4-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
CID 105112177
3-(aminomethyl)-3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)pentan-2-one
CID 116610858
1-(3-ethyl-1,4-dithian-2-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
CID 113299349

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-propyl-1,2,4-triazol-3-yl)hex-3-en-2-one?
The IUPAC name of (E)-1-(2-propyl-1,2,4-triazol-3-yl)hex-3-en-2-one (CID 103454304) is (E)-1-(2-propyl-1,2,4-triazol-3-yl)hex-3-en-2-one.
What is the SMILES notation for (E)-1-(2-propyl-1,2,4-triazol-3-yl)hex-3-en-2-one?
The canonical SMILES for (E)-1-(2-propyl-1,2,4-triazol-3-yl)hex-3-en-2-one is CC/C=C/C(=O)Cc1ncnn1CCC.
What is the InChIKey of (E)-1-(2-propyl-1,2,4-triazol-3-yl)hex-3-en-2-one?
The InChIKey is GABDEQGJHJJOTQ-AATRIKPKSA-N. The full InChI is InChI=1S/C11H17N3O/c1-3-5-6-10(15)8-11-12-9-13-14(11)7-4-2/h5-6,9H,3-4,7-8H2,1-2H3/b6-5+.
What are the key properties of (E)-1-(2-propyl-1,2,4-triazol-3-yl)hex-3-en-2-one?
(E)-1-(2-propyl-1,2,4-triazol-3-yl)hex-3-en-2-one has a molecular weight of 207.28 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-propyl-1,2,4-triazol-3-yl)hex-3-en-2-one is sourced from PubChem (CID 103454304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).