(1R,6S)-6-(3,4-dichlorophenyl)-1-(1,2,4-triazol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane

C15H16Cl2N4 — CID 56669494

IUPAC(1R,6S)-6-(3,4-dichlorophenyl)-1-(1,2,4-triazol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane
SMILESClc1ccc([C@]23CCNC[C@@]2(Cn2cncn2)C3)cc1Cl
InChIInChI=1S/C15H16Cl2N4/c16-12-2-1-11(5-13(12)17)15-3-4-18-7-14(15,6-15)8-21-10-19-9-20-21/h1-2,5,9-10,18H,3-4,6-8H2/t14-,15-/m1/s1
InChIKeyYPIFSSZDJKDNEK-HUUCEWRRSA-N
MW323.23 g/mol
LogP2.91
Rot. Bonds3

About (1R,6S)-6-(3,4-dichlorophenyl)-1-(1,2,4-triazol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane

(1R,6S)-6-(3,4-dichlorophenyl)-1-(1,2,4-triazol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane (PubChem CID 56669494) has the molecular formula C15H16Cl2N4 and a molecular weight of 323.23 g/mol. Its IUPAC name is (1R,6S)-6-(3,4-dichlorophenyl)-1-(1,2,4-triazol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,6S)-6-(3,4-dichlorophenyl)-1-(1,2,4-triazol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane
PubChem CID56669494
Molecular FormulaC15H16Cl2N4
Molecular Weight323.23 g/mol
Exact Mass322.08
IUPAC Name(1R,6S)-6-(3,4-dichlorophenyl)-1-(1,2,4-triazol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane
SMILESClc1ccc([C@]23CCNC[C@@]2(Cn2cncn2)C3)cc1Cl
InChIInChI=1S/C15H16Cl2N4/c16-12-2-1-11(5-13(12)17)15-3-4-18-7-14(15,6-15)8-21-10-19-9-20-21/h1-2,5,9-10,18H,3-4,6-8H2/t14-,15-/m1/s1
InChIKeyYPIFSSZDJKDNEK-HUUCEWRRSA-N
XLogP2.91
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,6S)-6-(3,4-dichlorophenyl)-1-(1,2,4-triazol-1-ylmethyl)-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

Related Compounds

(1R,6S)-6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane
CID 56659146
(1R,6S)-6-(3,4-dichlorophenyl)-1-[(5-propan-2-yltetrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane
CID 53248999
(6S)-6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane
CID 56659147
4-(4-Chlorophenyl)-2-penyl-2-[(1,2,4-triazol-1-yl)methyl]-1-butylamine
CID 15790296
2-(4-Chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexan-1-amine
CID 57182352
6-(3,4-Dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane
CID 70970222
4-(3,4-Dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)piperidine
CID 70970247
Tert-butyl 6-(3,4-dichlorophenyl)-1-(1,2,4-triazol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 70970286
6-(3,4-Dichlorophenyl)-1-[(5-propan-2-yltetrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane
CID 70970290
6-(3,4-Dichlorophenyl)-1-(1,2,4-triazol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane
CID 76391468
[1-(3-Chlorophenyl)-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclohexyl]methanamine;dihydrochloride
CID 89350433
(1S,6R)-6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane
CID 44219209

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-(3,4-dichlorophenyl)-1-(1,2,4-triazol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane?
The IUPAC name of (1R,6S)-6-(3,4-dichlorophenyl)-1-(1,2,4-triazol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane (CID 56669494) is (1R,6S)-6-(3,4-dichlorophenyl)-1-(1,2,4-triazol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,6S)-6-(3,4-dichlorophenyl)-1-(1,2,4-triazol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,6S)-6-(3,4-dichlorophenyl)-1-(1,2,4-triazol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane is Clc1ccc([C@]23CCNC[C@@]2(Cn2cncn2)C3)cc1Cl.
What is the InChIKey of (1R,6S)-6-(3,4-dichlorophenyl)-1-(1,2,4-triazol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane?
The InChIKey is YPIFSSZDJKDNEK-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H16Cl2N4/c16-12-2-1-11(5-13(12)17)15-3-4-18-7-14(15,6-15)8-21-10-19-9-20-21/h1-2,5,9-10,18H,3-4,6-8H2/t14-,15-/m1/s1.
What are the key properties of (1R,6S)-6-(3,4-dichlorophenyl)-1-(1,2,4-triazol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane?
(1R,6S)-6-(3,4-dichlorophenyl)-1-(1,2,4-triazol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane has a molecular weight of 323.23 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-(3,4-dichlorophenyl)-1-(1,2,4-triazol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 56669494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).