3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-(7-phenyl-6-bicyclo[3.2.0]heptanyl)propanamide

C21H28N4O — CID 110087847

IUPAC3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-(7-phenyl-6-bicyclo[3.2.0]heptanyl)propanamide
SMILESCc1nc(C)n(CC(C)C(=O)NC2C3CCCC3C2c2ccccc2)n1
InChIInChI=1S/C21H28N4O/c1-13(12-25-15(3)22-14(2)24-25)21(26)23-20-18-11-7-10-17(18)19(20)16-8-5-4-6-9-16/h4-6,8-9,13,17-20H,7,10-12H2,1-3H3,(H,23,26)
InChIKeyLRAMWYDNWZGBBK-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.23
Rot. Bonds5

About 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-(7-phenyl-6-bicyclo[3.2.0]heptanyl)propanamide

3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-(7-phenyl-6-bicyclo[3.2.0]heptanyl)propanamide (PubChem CID 110087847) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-(7-phenyl-6-bicyclo[3.2.0]heptanyl)propanamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-(7-phenyl-6-bicyclo[3.2.0]heptanyl)propanamide
PubChem CID110087847
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-(7-phenyl-6-bicyclo[3.2.0]heptanyl)propanamide
SMILESCc1nc(C)n(CC(C)C(=O)NC2C3CCCC3C2c2ccccc2)n1
InChIInChI=1S/C21H28N4O/c1-13(12-25-15(3)22-14(2)24-25)21(26)23-20-18-11-7-10-17(18)19(20)16-8-5-4-6-9-16/h4-6,8-9,13,17-20H,7,10-12H2,1-3H3,(H,23,26)
InChIKeyLRAMWYDNWZGBBK-UHFFFAOYSA-N
XLogP3.23
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-(7-phenyl-6-bicyclo[3.2.0]heptanyl)propanamide 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 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-(7-phenyl-6-bicyclo[3.2.0]heptanyl)propanamide?
The IUPAC name of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-(7-phenyl-6-bicyclo[3.2.0]heptanyl)propanamide (CID 110087847) is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-(7-phenyl-6-bicyclo[3.2.0]heptanyl)propanamide.
What is the SMILES notation for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-(7-phenyl-6-bicyclo[3.2.0]heptanyl)propanamide?
The canonical SMILES for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-(7-phenyl-6-bicyclo[3.2.0]heptanyl)propanamide is Cc1nc(C)n(CC(C)C(=O)NC2C3CCCC3C2c2ccccc2)n1.
What is the InChIKey of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-(7-phenyl-6-bicyclo[3.2.0]heptanyl)propanamide?
The InChIKey is LRAMWYDNWZGBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-13(12-25-15(3)22-14(2)24-25)21(26)23-20-18-11-7-10-17(18)19(20)16-8-5-4-6-9-16/h4-6,8-9,13,17-20H,7,10-12H2,1-3H3,(H,23,26).
What are the key properties of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-(7-phenyl-6-bicyclo[3.2.0]heptanyl)propanamide?
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-(7-phenyl-6-bicyclo[3.2.0]heptanyl)propanamide has a molecular weight of 352.48 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-(7-phenyl-6-bicyclo[3.2.0]heptanyl)propanamide is sourced from PubChem (CID 110087847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).