(2,5-dichlorophenyl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone;1-ethoxy-2,2-dimethylpropane

C22H25Cl2N3O2 — CID 90785876

IUPAC(2,5-dichlorophenyl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone;1-ethoxy-2,2-dimethylpropane
SMILESCCOCC(C)(C)C.O=C(c1ccc(-n2cncn2)cc1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C15H9Cl2N3O.C7H16O/c16-11-3-6-14(17)13(7-11)15(21)10-1-4-12(5-2-10)20-9-18-8-19-20;1-5-8-6-7(2,3)4/h1-9H;5-6H2,1-4H3
InChIKeyOPEZHPDGUUUCMW-UHFFFAOYSA-N
MW434.37 g/mol
LogP5.87
Rot. Bonds5

About (2,5-dichlorophenyl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone;1-ethoxy-2,2-dimethylpropane

(2,5-dichlorophenyl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone;1-ethoxy-2,2-dimethylpropane (PubChem CID 90785876) has the molecular formula C22H25Cl2N3O2 and a molecular weight of 434.37 g/mol. Its IUPAC name is (2,5-dichlorophenyl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone;1-ethoxy-2,2-dimethylpropane.

Molecular Properties

Compound Name(2,5-dichlorophenyl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone;1-ethoxy-2,2-dimethylpropane
PubChem CID90785876
Molecular FormulaC22H25Cl2N3O2
Molecular Weight434.37 g/mol
Exact Mass433.13
IUPAC Name(2,5-dichlorophenyl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone;1-ethoxy-2,2-dimethylpropane
SMILESCCOCC(C)(C)C.O=C(c1ccc(-n2cncn2)cc1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C15H9Cl2N3O.C7H16O/c16-11-3-6-14(17)13(7-11)15(21)10-1-4-12(5-2-10)20-9-18-8-19-20;1-5-8-6-7(2,3)4/h1-9H;5-6H2,1-4H3
InChIKeyOPEZHPDGUUUCMW-UHFFFAOYSA-N
XLogP5.87
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.37
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-Dichloro-phenyl)-3-(4-dimethylamino-phenyl)-2-[1,2,4]triazol-1-yl-propenone
CID 5761037
(E)-3-(4-chlorophenyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
CID 24971018
3,5-dichloro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 45836842
(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-[4-(1,2,4-triazol-1-yl)phenyl]but-2-en-1-one
CID 68612573
1-(4-(1H-1,2,4-triazol-1-yl)phenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-2-buten-1-one
CID 68612576
1-(4-(1H-1,2,4-triazol-1-yl)phenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutan-1-one
CID 71138340
(E)-3-(2-chloro-5-fluorophenyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
CID 176082410
1-(4-(1H-1,2,4-Triazol-1-yl)phenyl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 74376737
(E)-1-(3-chloro-4-fluorophenyl)-3-[2-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
CID 47083661
1-[2-Chloro-4-(1,2,4-triazol-1-yl)phenyl]-3-(3,4-difluorophenyl)prop-2-en-1-one
CID 71847226
1-(3-Chloro-4-fluorophenyl)-3-[2-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
CID 72046471
(E)-1-[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-3-(3,4-difluorophenyl)prop-2-en-1-one
CID 75464354

Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorophenyl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone;1-ethoxy-2,2-dimethylpropane?
The IUPAC name of (2,5-dichlorophenyl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone;1-ethoxy-2,2-dimethylpropane (CID 90785876) is (2,5-dichlorophenyl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone;1-ethoxy-2,2-dimethylpropane.
What is the SMILES notation for (2,5-dichlorophenyl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone;1-ethoxy-2,2-dimethylpropane?
The canonical SMILES for (2,5-dichlorophenyl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone;1-ethoxy-2,2-dimethylpropane is CCOCC(C)(C)C.O=C(c1ccc(-n2cncn2)cc1)c1cc(Cl)ccc1Cl.
What is the InChIKey of (2,5-dichlorophenyl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone;1-ethoxy-2,2-dimethylpropane?
The InChIKey is OPEZHPDGUUUCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2N3O.C7H16O/c16-11-3-6-14(17)13(7-11)15(21)10-1-4-12(5-2-10)20-9-18-8-19-20;1-5-8-6-7(2,3)4/h1-9H;5-6H2,1-4H3.
What are the key properties of (2,5-dichlorophenyl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone;1-ethoxy-2,2-dimethylpropane?
(2,5-dichlorophenyl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone;1-ethoxy-2,2-dimethylpropane has a molecular weight of 434.37 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorophenyl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone;1-ethoxy-2,2-dimethylpropane is sourced from PubChem (CID 90785876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).