6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane

C17H20Cl2N4 — CID 70970222

IUPAC6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane
SMILESCc1nc(C)n(CC23CNCCC2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIInChI=1S/C17H20Cl2N4/c1-11-21-12(2)23(22-11)10-16-8-17(16,5-6-20-9-16)13-3-4-14(18)15(19)7-13/h3-4,7,20H,5-6,8-10H2,1-2H3
InChIKeyWDNOUFVJCUYSDQ-UHFFFAOYSA-N
MW351.28 g/mol
LogP3.52
Rot. Bonds3

About 6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane

6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane (PubChem CID 70970222) has the molecular formula C17H20Cl2N4 and a molecular weight of 351.28 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane
PubChem CID70970222
Molecular FormulaC17H20Cl2N4
Molecular Weight351.28 g/mol
Exact Mass350.11
IUPAC Name6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane
SMILESCc1nc(C)n(CC23CNCCC2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIInChI=1S/C17H20Cl2N4/c1-11-21-12(2)23(22-11)10-16-8-17(16,5-6-20-9-16)13-3-4-14(18)15(19)7-13/h3-4,7,20H,5-6,8-10H2,1-2H3
InChIKeyWDNOUFVJCUYSDQ-UHFFFAOYSA-N
XLogP3.52
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane 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 6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane?
The IUPAC name of 6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane (CID 70970222) is 6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for 6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for 6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane is Cc1nc(C)n(CC23CNCCC2(c2ccc(Cl)c(Cl)c2)C3)n1.
What is the InChIKey of 6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane?
The InChIKey is WDNOUFVJCUYSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N4/c1-11-21-12(2)23(22-11)10-16-8-17(16,5-6-20-9-16)13-3-4-14(18)15(19)7-13/h3-4,7,20H,5-6,8-10H2,1-2H3.
What are the key properties of 6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane?
6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane has a molecular weight of 351.28 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 70970222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).