(2-chlorophenyl)-[5-(3-chlorophenyl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]methanone

C19H17Cl2N3O3 — CID 42730398

IUPAC(2-chlorophenyl)-[5-(3-chlorophenyl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]methanone
SMILESCCOCCOc1nc(-c2cccc(Cl)c2)n(C(=O)c2ccccc2Cl)n1
InChIInChI=1S/C19H17Cl2N3O3/c1-2-26-10-11-27-19-22-17(13-6-5-7-14(20)12-13)24(23-19)18(25)15-8-3-4-9-16(15)21/h3-9,12H,2,10-11H2,1H3
InChIKeyUDNNVPILHHCICT-UHFFFAOYSA-N
MW406.27 g/mol
LogP4.36
Rot. Bonds7

About (2-chlorophenyl)-[5-(3-chlorophenyl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]methanone

(2-chlorophenyl)-[5-(3-chlorophenyl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]methanone (PubChem CID 42730398) has the molecular formula C19H17Cl2N3O3 and a molecular weight of 406.27 g/mol. Its IUPAC name is (2-chlorophenyl)-[5-(3-chlorophenyl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[5-(3-chlorophenyl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]methanone
PubChem CID42730398
Molecular FormulaC19H17Cl2N3O3
Molecular Weight406.27 g/mol
Exact Mass405.06
IUPAC Name(2-chlorophenyl)-[5-(3-chlorophenyl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]methanone
SMILESCCOCCOc1nc(-c2cccc(Cl)c2)n(C(=O)c2ccccc2Cl)n1
InChIInChI=1S/C19H17Cl2N3O3/c1-2-26-10-11-27-19-22-17(13-6-5-7-14(20)12-13)24(23-19)18(25)15-8-3-4-9-16(15)21/h3-9,12H,2,10-11H2,1H3
InChIKeyUDNNVPILHHCICT-UHFFFAOYSA-N
XLogP4.36
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2-chlorophenyl)-[5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]methanone
CID 42730210
[5-(1,3-benzodioxol-5-yl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]-(2,4-dichlorophenyl)methanone
CID 42730123
[5-(3-chlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-(3,4-dichlorophenyl)methanone
CID 42730241
[5-(3-chlorophenyl)-3-methoxy-1,2,4-triazol-1-yl]-naphthalen-1-ylmethanone
CID 42730200
[3-butoxy-5-(3-chlorophenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone
CID 3512072
1-[5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]heptan-1-one
CID 42730223
1-[5-(3-chlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-2-ethylhexan-1-one
CID 42730413
[5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone
CID 1062023
[5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 42730372
[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 42729927
(2,4-dichlorophenyl)-(3-methoxy-5-phenyl-1,2,4-triazol-1-yl)methanone
CID 42727132
2,4-dichloro-N-[4-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42665165

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[5-(3-chlorophenyl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[5-(3-chlorophenyl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]methanone (CID 42730398) is (2-chlorophenyl)-[5-(3-chlorophenyl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[5-(3-chlorophenyl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[5-(3-chlorophenyl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]methanone is CCOCCOc1nc(-c2cccc(Cl)c2)n(C(=O)c2ccccc2Cl)n1.
What is the InChIKey of (2-chlorophenyl)-[5-(3-chlorophenyl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]methanone?
The InChIKey is UDNNVPILHHCICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O3/c1-2-26-10-11-27-19-22-17(13-6-5-7-14(20)12-13)24(23-19)18(25)15-8-3-4-9-16(15)21/h3-9,12H,2,10-11H2,1H3.
What are the key properties of (2-chlorophenyl)-[5-(3-chlorophenyl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]methanone?
(2-chlorophenyl)-[5-(3-chlorophenyl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]methanone has a molecular weight of 406.27 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[5-(3-chlorophenyl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]methanone is sourced from PubChem (CID 42730398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).