4-[(2,4-dichlorophenoxy)methyl]-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole

C15H14Cl2N6O3 — CID 127053412

IUPAC4-[(2,4-dichlorophenoxy)methyl]-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole
SMILESCc1ncc([N+](=O)[O-])n1CCn1cc(COc2ccc(Cl)cc2Cl)nn1
InChIInChI=1S/C15H14Cl2N6O3/c1-10-18-7-15(23(24)25)22(10)5-4-21-8-12(19-20-21)9-26-14-3-2-11(16)6-13(14)17/h2-3,6-8H,4-5,9H2,1H3
InChIKeyLQADXHIIAUFEJK-UHFFFAOYSA-N
MW397.22 g/mol
LogP3.28
Rot. Bonds7

About 4-[(2,4-dichlorophenoxy)methyl]-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole

4-[(2,4-dichlorophenoxy)methyl]-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole (PubChem CID 127053412) has the molecular formula C15H14Cl2N6O3 and a molecular weight of 397.22 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenoxy)methyl]-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole.

Molecular Properties

Compound Name4-[(2,4-dichlorophenoxy)methyl]-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole
PubChem CID127053412
Molecular FormulaC15H14Cl2N6O3
Molecular Weight397.22 g/mol
Exact Mass396.05
IUPAC Name4-[(2,4-dichlorophenoxy)methyl]-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole
SMILESCc1ncc([N+](=O)[O-])n1CCn1cc(COc2ccc(Cl)cc2Cl)nn1
InChIInChI=1S/C15H14Cl2N6O3/c1-10-18-7-15(23(24)25)22(10)5-4-21-8-12(19-20-21)9-26-14-3-2-11(16)6-13(14)17/h2-3,6-8H,4-5,9H2,1H3
InChIKeyLQADXHIIAUFEJK-UHFFFAOYSA-N
XLogP3.28
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.22
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-[(2-nitrophenoxy)methyl]triazole
CID 44582450
3-[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]propan-1-amine
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1-[(3-chlorophenyl)methyl]-4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazole
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4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxymethyl]-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxymethyl]triazole
CID 46864375
4-(1-bromoethyl)-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole
CID 81449709
4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1-[(4-nitrophenyl)methyl]triazole
CID 155926428
[5-chloro-2-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phenyl]methanamine
CID 170555987
4-[(4-chloro-2-nitrophenoxy)methyl]-1-(2-chlorophenyl)triazole
CID 141447831
2-[(2,4-dichlorophenoxy)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 7678957
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[2-nitro-5-[6-(4-octyltriazol-1-yl)hexoxy]phenyl]acetate
CID 155206981
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 173359449
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 87813191

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichlorophenoxy)methyl]-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole?
The IUPAC name of 4-[(2,4-dichlorophenoxy)methyl]-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole (CID 127053412) is 4-[(2,4-dichlorophenoxy)methyl]-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole.
What is the SMILES notation for 4-[(2,4-dichlorophenoxy)methyl]-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole?
The canonical SMILES for 4-[(2,4-dichlorophenoxy)methyl]-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole is Cc1ncc([N+](=O)[O-])n1CCn1cc(COc2ccc(Cl)cc2Cl)nn1.
What is the InChIKey of 4-[(2,4-dichlorophenoxy)methyl]-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole?
The InChIKey is LQADXHIIAUFEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N6O3/c1-10-18-7-15(23(24)25)22(10)5-4-21-8-12(19-20-21)9-26-14-3-2-11(16)6-13(14)17/h2-3,6-8H,4-5,9H2,1H3.
What are the key properties of 4-[(2,4-dichlorophenoxy)methyl]-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole?
4-[(2,4-dichlorophenoxy)methyl]-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole has a molecular weight of 397.22 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorophenoxy)methyl]-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole is sourced from PubChem (CID 127053412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).