[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(2-chloro-4-nitrophenyl)methanone

C20H17ClN4O6 — CID 42730107

IUPAC[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(2-chloro-4-nitrophenyl)methanone
SMILESCC(C)COc1nc(-c2ccc3c(c2)OCO3)n(C(=O)c2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C20H17ClN4O6/c1-11(2)9-29-20-22-18(12-3-6-16-17(7-12)31-10-30-16)24(23-20)19(26)14-5-4-13(25(27)28)8-15(14)21/h3-8,11H,9-10H2,1-2H3
InChIKeyOYMOOKBNIMOSLK-UHFFFAOYSA-N
MW444.83 g/mol
LogP3.96
Rot. Bonds6

About [5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(2-chloro-4-nitrophenyl)methanone

[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(2-chloro-4-nitrophenyl)methanone (PubChem CID 42730107) has the molecular formula C20H17ClN4O6 and a molecular weight of 444.83 g/mol. Its IUPAC name is [5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(2-chloro-4-nitrophenyl)methanone.

Molecular Properties

Compound Name[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(2-chloro-4-nitrophenyl)methanone
PubChem CID42730107
Molecular FormulaC20H17ClN4O6
Molecular Weight444.83 g/mol
Exact Mass444.08
IUPAC Name[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(2-chloro-4-nitrophenyl)methanone
SMILESCC(C)COc1nc(-c2ccc3c(c2)OCO3)n(C(=O)c2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C20H17ClN4O6/c1-11(2)9-29-20-22-18(12-3-6-16-17(7-12)31-10-30-16)24(23-20)19(26)14-5-4-13(25(27)28)8-15(14)21/h3-8,11H,9-10H2,1-2H3
InChIKeyOYMOOKBNIMOSLK-UHFFFAOYSA-N
XLogP3.96
TPSA118.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.83
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-(1,3-benzodioxol-5-yl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]-(2,4-dichlorophenyl)methanone
CID 42730123
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-4-chloro-3-nitrobenzamide
CID 42665253
1,3-benzodioxol-5-yl-[5-(4-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
CID 42729433
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide
CID 1029397
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-chloropropanamide
CID 42778478
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-chloro-2,2-dimethylpropanamide
CID 42778475
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-chloro-2-phenylacetamide
CID 42778476
[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
CID 42730068
[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
CID 42730154
(2-chlorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
CID 42729510
1-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-3,5,5-trimethylhexan-1-one
CID 42730061
N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chloro-4-nitrobenzamide
CID 47930521

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(2-chloro-4-nitrophenyl)methanone?
The IUPAC name of [5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(2-chloro-4-nitrophenyl)methanone (CID 42730107) is [5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(2-chloro-4-nitrophenyl)methanone.
What is the SMILES notation for [5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(2-chloro-4-nitrophenyl)methanone?
The canonical SMILES for [5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(2-chloro-4-nitrophenyl)methanone is CC(C)COc1nc(-c2ccc3c(c2)OCO3)n(C(=O)c2ccc([N+](=O)[O-])cc2Cl)n1.
What is the InChIKey of [5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(2-chloro-4-nitrophenyl)methanone?
The InChIKey is OYMOOKBNIMOSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O6/c1-11(2)9-29-20-22-18(12-3-6-16-17(7-12)31-10-30-16)24(23-20)19(26)14-5-4-13(25(27)28)8-15(14)21/h3-8,11H,9-10H2,1-2H3.
What are the key properties of [5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(2-chloro-4-nitrophenyl)methanone?
[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(2-chloro-4-nitrophenyl)methanone has a molecular weight of 444.83 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(2-chloro-4-nitrophenyl)methanone is sourced from PubChem (CID 42730107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).