4-methyl-1-(1-methyltriazol-4-yl)hexan-2-one

C10H17N3O — CID 107062841

IUPAC4-methyl-1-(1-methyltriazol-4-yl)hexan-2-one
SMILESCCC(C)CC(=O)Cc1cn(C)nn1
InChIInChI=1S/C10H17N3O/c1-4-8(2)5-10(14)6-9-7-13(3)12-11-9/h7-8H,4-6H2,1-3H3
InChIKeyPWEAQYGTOQOGRO-UHFFFAOYSA-N
MW195.27 g/mol
LogP1.36
Rot. Bonds5

About 4-methyl-1-(1-methyltriazol-4-yl)hexan-2-one

4-methyl-1-(1-methyltriazol-4-yl)hexan-2-one (PubChem CID 107062841) has the molecular formula C10H17N3O and a molecular weight of 195.27 g/mol. Its IUPAC name is 4-methyl-1-(1-methyltriazol-4-yl)hexan-2-one.

Molecular Properties

Compound Name4-methyl-1-(1-methyltriazol-4-yl)hexan-2-one
PubChem CID107062841
Molecular FormulaC10H17N3O
Molecular Weight195.27 g/mol
Exact Mass195.14
IUPAC Name4-methyl-1-(1-methyltriazol-4-yl)hexan-2-one
SMILESCCC(C)CC(=O)Cc1cn(C)nn1
InChIInChI=1S/C10H17N3O/c1-4-8(2)5-10(14)6-9-7-13(3)12-11-9/h7-8H,4-6H2,1-3H3
InChIKeyPWEAQYGTOQOGRO-UHFFFAOYSA-N
XLogP1.36
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(ethylamino)-1-(1-methyltriazol-4-yl)pentan-2-one
CID 107061983
2-(1-methyltriazol-4-yl)acetic acid
CID 58281215
3-ethoxy-1-(1-methyltriazol-4-yl)butan-2-one
CID 107047079
3-(methylamino)-1-(1-methyltriazol-4-yl)butan-2-one
CID 107061961
1-(4-bromophenyl)-3-(1-methyltriazol-4-yl)propan-2-one
CID 107046831
3-methoxy-4-methyl-1-(1-methyltriazol-4-yl)pentan-2-one
CID 107047490
1-cyclobutyl-3-(1-methyltriazol-4-yl)propan-2-one
CID 107063090
1-(4-fluorophenyl)-3-(1-methyltriazol-4-yl)propan-2-one
CID 107046860
3-methyl-1-(1-methyltriazol-4-yl)but-3-en-2-one
CID 107047590
3-amino-3-methyl-1-(1-methyltriazol-4-yl)butan-2-one
CID 107061890
4-cyclohexyl-1-(1-methyltriazol-4-yl)butan-2-one
CID 107063124
(2R)-2-hydroxy-3-(1-methyltriazol-4-yl)propanoic acid
CID 124681337

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(1-methyltriazol-4-yl)hexan-2-one?
The IUPAC name of 4-methyl-1-(1-methyltriazol-4-yl)hexan-2-one (CID 107062841) is 4-methyl-1-(1-methyltriazol-4-yl)hexan-2-one.
What is the SMILES notation for 4-methyl-1-(1-methyltriazol-4-yl)hexan-2-one?
The canonical SMILES for 4-methyl-1-(1-methyltriazol-4-yl)hexan-2-one is CCC(C)CC(=O)Cc1cn(C)nn1.
What is the InChIKey of 4-methyl-1-(1-methyltriazol-4-yl)hexan-2-one?
The InChIKey is PWEAQYGTOQOGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O/c1-4-8(2)5-10(14)6-9-7-13(3)12-11-9/h7-8H,4-6H2,1-3H3.
What are the key properties of 4-methyl-1-(1-methyltriazol-4-yl)hexan-2-one?
4-methyl-1-(1-methyltriazol-4-yl)hexan-2-one has a molecular weight of 195.27 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(1-methyltriazol-4-yl)hexan-2-one is sourced from PubChem (CID 107062841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).