5-chloro-3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pentan-2-one

C10H16ClN3O — CID 103344189

IUPAC5-chloro-3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pentan-2-one
SMILESCCn1ncnc1CC(CCCl)C(C)=O
InChIInChI=1S/C10H16ClN3O/c1-3-14-10(12-7-13-14)6-9(4-5-11)8(2)15/h7,9H,3-6H2,1-2H3
InChIKeyNPSVFHAHOGJMRW-UHFFFAOYSA-N
MW229.71 g/mol
LogP1.67
Rot. Bonds6

About 5-chloro-3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pentan-2-one

5-chloro-3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pentan-2-one (PubChem CID 103344189) has the molecular formula C10H16ClN3O and a molecular weight of 229.71 g/mol. Its IUPAC name is 5-chloro-3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pentan-2-one.

Molecular Properties

Compound Name5-chloro-3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pentan-2-one
PubChem CID103344189
Molecular FormulaC10H16ClN3O
Molecular Weight229.71 g/mol
Exact Mass229.10
IUPAC Name5-chloro-3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pentan-2-one
SMILESCCn1ncnc1CC(CCCl)C(C)=O
InChIInChI=1S/C10H16ClN3O/c1-3-14-10(12-7-13-14)6-9(4-5-11)8(2)15/h7,9H,3-6H2,1-2H3
InChIKeyNPSVFHAHOGJMRW-UHFFFAOYSA-N
XLogP1.67
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-hydroxypentan-2-one
CID 103343849
5-hydroxy-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-2-one
CID 103343846
1-(2-ethyl-1,2,4-triazol-3-yl)-3-propylhexan-2-one
CID 115779150
(2R)-1-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine
CID 94552952
(2-ethyl-1,2,4-triazol-3-yl)methanol
CID 11412385
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)-6-methoxyhexan-2-one
CID 116593803
3-ethoxy-1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-2-one
CID 116710114
1-(2-ethyl-1,2,4-triazol-3-yl)octan-2-amine
CID 105002075
(E)-1-(2-ethyl-1,2,4-triazol-3-yl)hex-3-en-2-one
CID 103454303
1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol
CID 103312559
3-ethyl-1-(2-ethyl-1,2,4-triazol-3-yl)-3-methoxypentan-2-ol
CID 116752758

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pentan-2-one?
The IUPAC name of 5-chloro-3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pentan-2-one (CID 103344189) is 5-chloro-3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pentan-2-one.
What is the SMILES notation for 5-chloro-3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pentan-2-one?
The canonical SMILES for 5-chloro-3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pentan-2-one is CCn1ncnc1CC(CCCl)C(C)=O.
What is the InChIKey of 5-chloro-3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pentan-2-one?
The InChIKey is NPSVFHAHOGJMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O/c1-3-14-10(12-7-13-14)6-9(4-5-11)8(2)15/h7,9H,3-6H2,1-2H3.
What are the key properties of 5-chloro-3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pentan-2-one?
5-chloro-3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pentan-2-one has a molecular weight of 229.71 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pentan-2-one is sourced from PubChem (CID 103344189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).