4-[(4-chlorophenyl)methyl]-2-[5-(5-methylpyridazin-4-yl)-1H-1,2,4-triazol-3-yl]-2-azabicyclo[3.1.0]hexan-3-one

C19H17ClN6O — CID 171795558

IUPAC4-[(4-chlorophenyl)methyl]-2-[5-(5-methylpyridazin-4-yl)-1H-1,2,4-triazol-3-yl]-2-azabicyclo[3.1.0]hexan-3-one
SMILESCc1cnncc1-c1nc(N2C(=O)C(Cc3ccc(Cl)cc3)C3CC32)n[nH]1
InChIInChI=1S/C19H17ClN6O/c1-10-8-21-22-9-15(10)17-23-19(25-24-17)26-16-7-13(16)14(18(26)27)6-11-2-4-12(20)5-3-11/h2-5,8-9,13-14,16H,6-7H2,1H3,(H,23,24,25)
InChIKeyQLBXULCJYOASLU-UHFFFAOYSA-N
MW380.84 g/mol
LogP2.82
Rot. Bonds4

About 4-[(4-chlorophenyl)methyl]-2-[5-(5-methylpyridazin-4-yl)-1H-1,2,4-triazol-3-yl]-2-azabicyclo[3.1.0]hexan-3-one

4-[(4-chlorophenyl)methyl]-2-[5-(5-methylpyridazin-4-yl)-1H-1,2,4-triazol-3-yl]-2-azabicyclo[3.1.0]hexan-3-one (PubChem CID 171795558) has the molecular formula C19H17ClN6O and a molecular weight of 380.84 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-2-[5-(5-methylpyridazin-4-yl)-1H-1,2,4-triazol-3-yl]-2-azabicyclo[3.1.0]hexan-3-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-2-[5-(5-methylpyridazin-4-yl)-1H-1,2,4-triazol-3-yl]-2-azabicyclo[3.1.0]hexan-3-one
PubChem CID171795558
Molecular FormulaC19H17ClN6O
Molecular Weight380.84 g/mol
Exact Mass380.12
IUPAC Name4-[(4-chlorophenyl)methyl]-2-[5-(5-methylpyridazin-4-yl)-1H-1,2,4-triazol-3-yl]-2-azabicyclo[3.1.0]hexan-3-one
SMILESCc1cnncc1-c1nc(N2C(=O)C(Cc3ccc(Cl)cc3)C3CC32)n[nH]1
InChIInChI=1S/C19H17ClN6O/c1-10-8-21-22-9-15(10)17-23-19(25-24-17)26-16-7-13(16)14(18(26)27)6-11-2-4-12(20)5-3-11/h2-5,8-9,13-14,16H,6-7H2,1H3,(H,23,24,25)
InChIKeyQLBXULCJYOASLU-UHFFFAOYSA-N
XLogP2.82
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-2-[5-(5-methylpyridazin-4-yl)-1H-1,2,4-triazol-3-yl]-2-azabicyclo[3.1.0]hexan-3-one?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-2-[5-(5-methylpyridazin-4-yl)-1H-1,2,4-triazol-3-yl]-2-azabicyclo[3.1.0]hexan-3-one (CID 171795558) is 4-[(4-chlorophenyl)methyl]-2-[5-(5-methylpyridazin-4-yl)-1H-1,2,4-triazol-3-yl]-2-azabicyclo[3.1.0]hexan-3-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-2-[5-(5-methylpyridazin-4-yl)-1H-1,2,4-triazol-3-yl]-2-azabicyclo[3.1.0]hexan-3-one?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-2-[5-(5-methylpyridazin-4-yl)-1H-1,2,4-triazol-3-yl]-2-azabicyclo[3.1.0]hexan-3-one is Cc1cnncc1-c1nc(N2C(=O)C(Cc3ccc(Cl)cc3)C3CC32)n[nH]1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-2-[5-(5-methylpyridazin-4-yl)-1H-1,2,4-triazol-3-yl]-2-azabicyclo[3.1.0]hexan-3-one?
The InChIKey is QLBXULCJYOASLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O/c1-10-8-21-22-9-15(10)17-23-19(25-24-17)26-16-7-13(16)14(18(26)27)6-11-2-4-12(20)5-3-11/h2-5,8-9,13-14,16H,6-7H2,1H3,(H,23,24,25).
What are the key properties of 4-[(4-chlorophenyl)methyl]-2-[5-(5-methylpyridazin-4-yl)-1H-1,2,4-triazol-3-yl]-2-azabicyclo[3.1.0]hexan-3-one?
4-[(4-chlorophenyl)methyl]-2-[5-(5-methylpyridazin-4-yl)-1H-1,2,4-triazol-3-yl]-2-azabicyclo[3.1.0]hexan-3-one has a molecular weight of 380.84 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-2-[5-(5-methylpyridazin-4-yl)-1H-1,2,4-triazol-3-yl]-2-azabicyclo[3.1.0]hexan-3-one is sourced from PubChem (CID 171795558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).