6-methyl-4-(1H-1,2,4-triazol-5-yl)heptan-3-one

C10H17N3O — CID 57010104

IUPAC6-methyl-4-(1H-1,2,4-triazol-5-yl)heptan-3-one
SMILESCCC(=O)C(CC(C)C)c1ncn[nH]1
InChIInChI=1S/C10H17N3O/c1-4-9(14)8(5-7(2)3)10-11-6-12-13-10/h6-8H,4-5H2,1-3H3,(H,11,12,13)
InChIKeyYPGOJUNWYFVFRU-UHFFFAOYSA-N
MW195.27 g/mol
LogP1.91
Rot. Bonds5

About 6-methyl-4-(1H-1,2,4-triazol-5-yl)heptan-3-one

6-methyl-4-(1H-1,2,4-triazol-5-yl)heptan-3-one (PubChem CID 57010104) has the molecular formula C10H17N3O and a molecular weight of 195.27 g/mol. Its IUPAC name is 6-methyl-4-(1H-1,2,4-triazol-5-yl)heptan-3-one.

Molecular Properties

Compound Name6-methyl-4-(1H-1,2,4-triazol-5-yl)heptan-3-one
PubChem CID57010104
Molecular FormulaC10H17N3O
Molecular Weight195.27 g/mol
Exact Mass195.14
IUPAC Name6-methyl-4-(1H-1,2,4-triazol-5-yl)heptan-3-one
SMILESCCC(=O)C(CC(C)C)c1ncn[nH]1
InChIInChI=1S/C10H17N3O/c1-4-9(14)8(5-7(2)3)10-11-6-12-13-10/h6-8H,4-5H2,1-3H3,(H,11,12,13)
InChIKeyYPGOJUNWYFVFRU-UHFFFAOYSA-N
XLogP1.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-(1H-1,2,4-triazol-5-yl)heptan-3-one?
The IUPAC name of 6-methyl-4-(1H-1,2,4-triazol-5-yl)heptan-3-one (CID 57010104) is 6-methyl-4-(1H-1,2,4-triazol-5-yl)heptan-3-one.
What is the SMILES notation for 6-methyl-4-(1H-1,2,4-triazol-5-yl)heptan-3-one?
The canonical SMILES for 6-methyl-4-(1H-1,2,4-triazol-5-yl)heptan-3-one is CCC(=O)C(CC(C)C)c1ncn[nH]1.
What is the InChIKey of 6-methyl-4-(1H-1,2,4-triazol-5-yl)heptan-3-one?
The InChIKey is YPGOJUNWYFVFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O/c1-4-9(14)8(5-7(2)3)10-11-6-12-13-10/h6-8H,4-5H2,1-3H3,(H,11,12,13).
What are the key properties of 6-methyl-4-(1H-1,2,4-triazol-5-yl)heptan-3-one?
6-methyl-4-(1H-1,2,4-triazol-5-yl)heptan-3-one has a molecular weight of 195.27 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(1H-1,2,4-triazol-5-yl)heptan-3-one is sourced from PubChem (CID 57010104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).