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

C10H17N3O2 — CID 103343849

IUPAC3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-hydroxypentan-2-one
SMILESCCn1ncnc1CC(CCO)C(C)=O
InChIInChI=1S/C10H17N3O2/c1-3-13-10(11-7-12-13)6-9(4-5-14)8(2)15/h7,9,14H,3-6H2,1-2H3
InChIKeyAPYVPTFKAJDVRT-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.43
Rot. Bonds6

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

3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-hydroxypentan-2-one (PubChem CID 103343849) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-hydroxypentan-2-one.

Molecular Properties

Compound Name3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-hydroxypentan-2-one
PubChem CID103343849
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-hydroxypentan-2-one
SMILESCCn1ncnc1CC(CCO)C(C)=O
InChIInChI=1S/C10H17N3O2/c1-3-13-10(11-7-12-13)6-9(4-5-14)8(2)15/h7,9,14H,3-6H2,1-2H3
InChIKeyAPYVPTFKAJDVRT-UHFFFAOYSA-N
XLogP0.43
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pentan-2-one
CID 103344189
5-hydroxy-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-2-one
CID 103343846
(2R)-1-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine
CID 94552952
1-(2-ethyl-1,2,4-triazol-3-yl)-3-propylhexan-2-one
CID 115779150
(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-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
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
3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-6-methoxyhexan-2-one
CID 116593803
1-(2-ethyl-1,2,4-triazol-3-yl)-N-methylheptan-2-amine
CID 105002201

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-hydroxypentan-2-one?
The IUPAC name of 3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-hydroxypentan-2-one (CID 103343849) is 3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-hydroxypentan-2-one.
What is the SMILES notation for 3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-hydroxypentan-2-one?
The canonical SMILES for 3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-hydroxypentan-2-one is CCn1ncnc1CC(CCO)C(C)=O.
What is the InChIKey of 3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-hydroxypentan-2-one?
The InChIKey is APYVPTFKAJDVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-3-13-10(11-7-12-13)6-9(4-5-14)8(2)15/h7,9,14H,3-6H2,1-2H3.
What are the key properties of 3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-hydroxypentan-2-one?
3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-hydroxypentan-2-one has a molecular weight of 211.26 g/mol, XLogP of 0.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-hydroxypentan-2-one is sourced from PubChem (CID 103343849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).