3-(1,2,4-triazol-4-ylmethyl)heptan-4-one

C10H17N3O — CID 142233781

IUPAC3-(1,2,4-triazol-4-ylmethyl)heptan-4-one
SMILESCCCC(=O)C(CC)Cn1cnnc1
InChIInChI=1S/C10H17N3O/c1-3-5-10(14)9(4-2)6-13-7-11-12-8-13/h7-9H,3-6H2,1-2H3
InChIKeyBJHINQNGVDZMIX-UHFFFAOYSA-N
MW195.27 g/mol
LogP1.67
Rot. Bonds6

About 3-(1,2,4-triazol-4-ylmethyl)heptan-4-one

3-(1,2,4-triazol-4-ylmethyl)heptan-4-one (PubChem CID 142233781) has the molecular formula C10H17N3O and a molecular weight of 195.27 g/mol. Its IUPAC name is 3-(1,2,4-triazol-4-ylmethyl)heptan-4-one.

Molecular Properties

Compound Name3-(1,2,4-triazol-4-ylmethyl)heptan-4-one
PubChem CID142233781
Molecular FormulaC10H17N3O
Molecular Weight195.27 g/mol
Exact Mass195.14
IUPAC Name3-(1,2,4-triazol-4-ylmethyl)heptan-4-one
SMILESCCCC(=O)C(CC)Cn1cnnc1
InChIInChI=1S/C10H17N3O/c1-3-5-10(14)9(4-2)6-13-7-11-12-8-13/h7-9H,3-6H2,1-2H3
InChIKeyBJHINQNGVDZMIX-UHFFFAOYSA-N
XLogP1.67
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,2,4-triazol-4-ylmethyl)butanoic acid
CID 65224068
5-ethyl-7-methyloctan-4-one
CID 139477338
5-ethylundecan-4-one
CID 11687075
3-(methylaminomethyl)heptan-4-one
CID 116923839
3-[(2-methylpropan-2-yl)oxymethyl]heptan-4-one
CID 71395473
1-methylsulfanyl-2-(methylsulfanylmethyl)hexan-3-one
CID 91315702
3-(1,2,4-triazol-1-yl)heptan-4-one
CID 144648811
tris(3-(hydroxymethyl)heptan-4-one);6-methylheptan-1-ol;zirconium
CID 154005970
4-ethyl-1-(2-methylpyrazol-3-yl)hexan-3-one
CID 103024188
(3R)-3-bromoheptan-4-one
CID 86325268
(2S)-2-ethyl-3-oxohexanoic acid
CID 92975200
2-[(3,4-dimethylpyrrol-1-yl)methyl]butanoic acid
CID 19761781

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-triazol-4-ylmethyl)heptan-4-one?
The IUPAC name of 3-(1,2,4-triazol-4-ylmethyl)heptan-4-one (CID 142233781) is 3-(1,2,4-triazol-4-ylmethyl)heptan-4-one.
What is the SMILES notation for 3-(1,2,4-triazol-4-ylmethyl)heptan-4-one?
The canonical SMILES for 3-(1,2,4-triazol-4-ylmethyl)heptan-4-one is CCCC(=O)C(CC)Cn1cnnc1.
What is the InChIKey of 3-(1,2,4-triazol-4-ylmethyl)heptan-4-one?
The InChIKey is BJHINQNGVDZMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O/c1-3-5-10(14)9(4-2)6-13-7-11-12-8-13/h7-9H,3-6H2,1-2H3.
What are the key properties of 3-(1,2,4-triazol-4-ylmethyl)heptan-4-one?
3-(1,2,4-triazol-4-ylmethyl)heptan-4-one has a molecular weight of 195.27 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 3-(1,2,4-triazol-4-ylmethyl)heptan-4-one is sourced from PubChem (CID 142233781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).