7,8,8-trimethyl-4-(1,2,4-triazol-1-yl)nonan-2-one

C14H25N3O — CID 174427137

IUPAC7,8,8-trimethyl-4-(1,2,4-triazol-1-yl)nonan-2-one
SMILESCC(=O)CC(CCC(C)C(C)(C)C)n1cncn1
InChIInChI=1S/C14H25N3O/c1-11(14(3,4)5)6-7-13(8-12(2)18)17-10-15-9-16-17/h9-11,13H,6-8H2,1-5H3
InChIKeyQBIDFJQQFAETSZ-UHFFFAOYSA-N
MW251.37 g/mol
LogP3.26
Rot. Bonds6

About 7,8,8-trimethyl-4-(1,2,4-triazol-1-yl)nonan-2-one

7,8,8-trimethyl-4-(1,2,4-triazol-1-yl)nonan-2-one (PubChem CID 174427137) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is 7,8,8-trimethyl-4-(1,2,4-triazol-1-yl)nonan-2-one.

Molecular Properties

Compound Name7,8,8-trimethyl-4-(1,2,4-triazol-1-yl)nonan-2-one
PubChem CID174427137
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name7,8,8-trimethyl-4-(1,2,4-triazol-1-yl)nonan-2-one
SMILESCC(=O)CC(CCC(C)C(C)(C)C)n1cncn1
InChIInChI=1S/C14H25N3O/c1-11(14(3,4)5)6-7-13(8-12(2)18)17-10-15-9-16-17/h9-11,13H,6-8H2,1-5H3
InChIKeyQBIDFJQQFAETSZ-UHFFFAOYSA-N
XLogP3.26
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,8,8-trimethyl-4-(1,2,4-triazol-1-yl)nonan-2-one?
The IUPAC name of 7,8,8-trimethyl-4-(1,2,4-triazol-1-yl)nonan-2-one (CID 174427137) is 7,8,8-trimethyl-4-(1,2,4-triazol-1-yl)nonan-2-one.
What is the SMILES notation for 7,8,8-trimethyl-4-(1,2,4-triazol-1-yl)nonan-2-one?
The canonical SMILES for 7,8,8-trimethyl-4-(1,2,4-triazol-1-yl)nonan-2-one is CC(=O)CC(CCC(C)C(C)(C)C)n1cncn1.
What is the InChIKey of 7,8,8-trimethyl-4-(1,2,4-triazol-1-yl)nonan-2-one?
The InChIKey is QBIDFJQQFAETSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c1-11(14(3,4)5)6-7-13(8-12(2)18)17-10-15-9-16-17/h9-11,13H,6-8H2,1-5H3.
What are the key properties of 7,8,8-trimethyl-4-(1,2,4-triazol-1-yl)nonan-2-one?
7,8,8-trimethyl-4-(1,2,4-triazol-1-yl)nonan-2-one has a molecular weight of 251.37 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,8-trimethyl-4-(1,2,4-triazol-1-yl)nonan-2-one is sourced from PubChem (CID 174427137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).