tert-butyl 6-(3,4-dichlorophenyl)-1-(1,2,4-triazol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate

C20H24Cl2N4O2 — CID 70970286

IUPACtert-butyl 6-(3,4-dichlorophenyl)-1-(1,2,4-triazol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(c3ccc(Cl)c(Cl)c3)CC2(Cn2cncn2)C1
InChIInChI=1S/C20H24Cl2N4O2/c1-18(2,3)28-17(27)25-7-6-20(14-4-5-15(21)16(22)8-14)9-19(20,10-25)11-26-13-23-12-24-26/h4-5,8,12-13H,6-7,9-11H2,1-3H3
InChIKeyNMMMVBONFOAUSX-UHFFFAOYSA-N
MW423.34 g/mol
LogP4.55
Rot. Bonds3

About tert-butyl 6-(3,4-dichlorophenyl)-1-(1,2,4-triazol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl 6-(3,4-dichlorophenyl)-1-(1,2,4-triazol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 70970286) has the molecular formula C20H24Cl2N4O2 and a molecular weight of 423.34 g/mol. Its IUPAC name is tert-butyl 6-(3,4-dichlorophenyl)-1-(1,2,4-triazol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(3,4-dichlorophenyl)-1-(1,2,4-triazol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID70970286
Molecular FormulaC20H24Cl2N4O2
Molecular Weight423.34 g/mol
Exact Mass422.13
IUPAC Nametert-butyl 6-(3,4-dichlorophenyl)-1-(1,2,4-triazol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(c3ccc(Cl)c(Cl)c3)CC2(Cn2cncn2)C1
InChIInChI=1S/C20H24Cl2N4O2/c1-18(2,3)28-17(27)25-7-6-20(14-4-5-15(21)16(22)8-14)9-19(20,10-25)11-26-13-23-12-24-26/h4-5,8,12-13H,6-7,9-11H2,1-3H3
InChIKeyNMMMVBONFOAUSX-UHFFFAOYSA-N
XLogP4.55
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3,4-dichlorophenyl)-1-(1,2,4-triazol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl 6-(3,4-dichlorophenyl)-1-(1,2,4-triazol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 70970286) is tert-butyl 6-(3,4-dichlorophenyl)-1-(1,2,4-triazol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-(3,4-dichlorophenyl)-1-(1,2,4-triazol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl 6-(3,4-dichlorophenyl)-1-(1,2,4-triazol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(c3ccc(Cl)c(Cl)c3)CC2(Cn2cncn2)C1.
What is the InChIKey of tert-butyl 6-(3,4-dichlorophenyl)-1-(1,2,4-triazol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is NMMMVBONFOAUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N4O2/c1-18(2,3)28-17(27)25-7-6-20(14-4-5-15(21)16(22)8-14)9-19(20,10-25)11-26-13-23-12-24-26/h4-5,8,12-13H,6-7,9-11H2,1-3H3.
What are the key properties of tert-butyl 6-(3,4-dichlorophenyl)-1-(1,2,4-triazol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl 6-(3,4-dichlorophenyl)-1-(1,2,4-triazol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 423.34 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(3,4-dichlorophenyl)-1-(1,2,4-triazol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 70970286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).