1-cycloheptyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one

C16H27N3O — CID 13289767

IUPAC1-cycloheptyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
SMILESCC(C)(C)C(=O)C(CC1CCCCCC1)n1cncn1
InChIInChI=1S/C16H27N3O/c1-16(2,3)15(20)14(19-12-17-11-18-19)10-13-8-6-4-5-7-9-13/h11-14H,4-10H2,1-3H3
InChIKeyBOADPEFWHSOHAO-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.79
Rot. Bonds4

About 1-cycloheptyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one

1-cycloheptyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one (PubChem CID 13289767) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-cycloheptyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one.

Molecular Properties

Compound Name1-cycloheptyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
PubChem CID13289767
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-cycloheptyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
SMILESCC(C)(C)C(=O)C(CC1CCCCCC1)n1cncn1
InChIInChI=1S/C16H27N3O/c1-16(2,3)15(20)14(19-12-17-11-18-19)10-13-8-6-4-5-7-9-13/h11-14H,4-10H2,1-3H3
InChIKeyBOADPEFWHSOHAO-UHFFFAOYSA-N
XLogP3.79
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-cycloheptyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one?
The IUPAC name of 1-cycloheptyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one (CID 13289767) is 1-cycloheptyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one.
What is the SMILES notation for 1-cycloheptyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one?
The canonical SMILES for 1-cycloheptyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one is CC(C)(C)C(=O)C(CC1CCCCCC1)n1cncn1.
What is the InChIKey of 1-cycloheptyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one?
The InChIKey is BOADPEFWHSOHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-16(2,3)15(20)14(19-12-17-11-18-19)10-13-8-6-4-5-7-9-13/h11-14H,4-10H2,1-3H3.
What are the key properties of 1-cycloheptyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one?
1-cycloheptyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one has a molecular weight of 277.41 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one is sourced from PubChem (CID 13289767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).