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

C17H20Cl2N4 — CID 56659147

IUPAC(6S)-6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane
SMILESCc1nc(C)n(CC23CNCC[C@]2(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/t16?,17-/m1/s1
InChIKeyWDNOUFVJCUYSDQ-ZYMOGRSISA-N
MW351.28 g/mol
LogP3.52
Rot. Bonds3

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

(6S)-6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane (PubChem CID 56659147) has the molecular formula C17H20Cl2N4 and a molecular weight of 351.28 g/mol. Its IUPAC name is (6S)-6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(6S)-6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane
PubChem CID56659147
Molecular FormulaC17H20Cl2N4
Molecular Weight351.28 g/mol
Exact Mass350.11
IUPAC Name(6S)-6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane
SMILESCc1nc(C)n(CC23CNCC[C@]2(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/t16?,17-/m1/s1
InChIKeyWDNOUFVJCUYSDQ-ZYMOGRSISA-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

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Frequently Asked Questions

What is the IUPAC name of (6S)-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 (6S)-6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane (CID 56659147) is (6S)-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 (6S)-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 (6S)-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(CC23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1.
What is the InChIKey of (6S)-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-ZYMOGRSISA-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/t16?,17-/m1/s1.
What are the key properties of (6S)-6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane?
(6S)-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 (6S)-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 56659147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).