1-(2-ethyl-1,2,4-triazol-3-yl)-3-propylhexan-2-one

C13H23N3O — CID 115779150

IUPAC1-(2-ethyl-1,2,4-triazol-3-yl)-3-propylhexan-2-one
SMILESCCCC(CCC)C(=O)Cc1ncnn1CC
InChIInChI=1S/C13H23N3O/c1-4-7-11(8-5-2)12(17)9-13-14-10-15-16(13)6-3/h10-11H,4-9H2,1-3H3
InChIKeyFPQHWKHKSZKXNW-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.63
Rot. Bonds8

About 1-(2-ethyl-1,2,4-triazol-3-yl)-3-propylhexan-2-one

1-(2-ethyl-1,2,4-triazol-3-yl)-3-propylhexan-2-one (PubChem CID 115779150) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 1-(2-ethyl-1,2,4-triazol-3-yl)-3-propylhexan-2-one.

Molecular Properties

Compound Name1-(2-ethyl-1,2,4-triazol-3-yl)-3-propylhexan-2-one
PubChem CID115779150
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name1-(2-ethyl-1,2,4-triazol-3-yl)-3-propylhexan-2-one
SMILESCCCC(CCC)C(=O)Cc1ncnn1CC
InChIInChI=1S/C13H23N3O/c1-4-7-11(8-5-2)12(17)9-13-14-10-15-16(13)6-3/h10-11H,4-9H2,1-3H3
InChIKeyFPQHWKHKSZKXNW-UHFFFAOYSA-N
XLogP2.63
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-ethyl-1,2,4-triazol-3-yl)-3-hydroxybutan-2-one
CID 103451467
3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-5-methylsulfonylpentan-2-one
CID 116552032
3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-6-methoxyhexan-2-one
CID 116593803
3-ethoxy-1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-2-one
CID 116710114
3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-hydroxypentan-2-one
CID 103343849
(E)-1-(2-ethyl-1,2,4-triazol-3-yl)hex-3-en-2-one
CID 103454303
5-chloro-3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pentan-2-one
CID 103344189
(2-ethyl-1,2,4-triazol-3-yl)methanol
CID 11412385
1-(1,4-dimethylpiperazin-2-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 79659230
1-(2-ethyl-1,2,4-triazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-one
CID 115779050
1-(3,5-dibromophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 114023198
1-cyclopropyl-1-hydroxy-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one
CID 103455915

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-1,2,4-triazol-3-yl)-3-propylhexan-2-one?
The IUPAC name of 1-(2-ethyl-1,2,4-triazol-3-yl)-3-propylhexan-2-one (CID 115779150) is 1-(2-ethyl-1,2,4-triazol-3-yl)-3-propylhexan-2-one.
What is the SMILES notation for 1-(2-ethyl-1,2,4-triazol-3-yl)-3-propylhexan-2-one?
The canonical SMILES for 1-(2-ethyl-1,2,4-triazol-3-yl)-3-propylhexan-2-one is CCCC(CCC)C(=O)Cc1ncnn1CC.
What is the InChIKey of 1-(2-ethyl-1,2,4-triazol-3-yl)-3-propylhexan-2-one?
The InChIKey is FPQHWKHKSZKXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-4-7-11(8-5-2)12(17)9-13-14-10-15-16(13)6-3/h10-11H,4-9H2,1-3H3.
What are the key properties of 1-(2-ethyl-1,2,4-triazol-3-yl)-3-propylhexan-2-one?
1-(2-ethyl-1,2,4-triazol-3-yl)-3-propylhexan-2-one has a molecular weight of 237.35 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-1,2,4-triazol-3-yl)-3-propylhexan-2-one is sourced from PubChem (CID 115779150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).