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

C18H14Cl3N3O2 — CID 42730241

IUPAC[5-(3-chlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-(3,4-dichlorophenyl)methanone
SMILESCCCOc1nc(-c2cccc(Cl)c2)n(C(=O)c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C18H14Cl3N3O2/c1-2-8-26-18-22-16(11-4-3-5-13(19)9-11)24(23-18)17(25)12-6-7-14(20)15(21)10-12/h3-7,9-10H,2,8H2,1H3
InChIKeyLHSPHQPLDZLHJG-UHFFFAOYSA-N
MW410.69 g/mol
LogP5.38
Rot. Bonds5

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

[5-(3-chlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-(3,4-dichlorophenyl)methanone (PubChem CID 42730241) has the molecular formula C18H14Cl3N3O2 and a molecular weight of 410.69 g/mol. Its IUPAC name is [5-(3-chlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-(3,4-dichlorophenyl)methanone.

Molecular Properties

Compound Name[5-(3-chlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-(3,4-dichlorophenyl)methanone
PubChem CID42730241
Molecular FormulaC18H14Cl3N3O2
Molecular Weight410.69 g/mol
Exact Mass409.02
IUPAC Name[5-(3-chlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-(3,4-dichlorophenyl)methanone
SMILESCCCOc1nc(-c2cccc(Cl)c2)n(C(=O)c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C18H14Cl3N3O2/c1-2-8-26-18-22-16(11-4-3-5-13(19)9-11)24(23-18)17(25)12-6-7-14(20)15(21)10-12/h3-7,9-10H,2,8H2,1H3
InChIKeyLHSPHQPLDZLHJG-UHFFFAOYSA-N
XLogP5.38
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.69
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-chlorophenyl)-[5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]methanone
CID 42730210
(2-chlorophenyl)-[5-(3-chlorophenyl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]methanone
CID 42730398
[3-butoxy-5-(3-chlorophenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone
CID 3512072
[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
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-methoxy-1,2,4-triazol-1-yl]-naphthalen-1-ylmethanone
CID 42730200
[5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone
CID 42729086
[5-(2,4-dichlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-(furan-2-yl)methanone
CID 42726641
1-[5-(2,4-dichlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-3,3-dimethylbutan-1-one
CID 42726642
(4-ethylphenyl)-[5-(3-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]methanone
CID 42730290

Frequently Asked Questions

What is the IUPAC name of [5-(3-chlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-(3,4-dichlorophenyl)methanone?
The IUPAC name of [5-(3-chlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-(3,4-dichlorophenyl)methanone (CID 42730241) is [5-(3-chlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-(3,4-dichlorophenyl)methanone.
What is the SMILES notation for [5-(3-chlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-(3,4-dichlorophenyl)methanone?
The canonical SMILES for [5-(3-chlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-(3,4-dichlorophenyl)methanone is CCCOc1nc(-c2cccc(Cl)c2)n(C(=O)c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of [5-(3-chlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-(3,4-dichlorophenyl)methanone?
The InChIKey is LHSPHQPLDZLHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl3N3O2/c1-2-8-26-18-22-16(11-4-3-5-13(19)9-11)24(23-18)17(25)12-6-7-14(20)15(21)10-12/h3-7,9-10H,2,8H2,1H3.
What are the key properties of [5-(3-chlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-(3,4-dichlorophenyl)methanone?
[5-(3-chlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-(3,4-dichlorophenyl)methanone has a molecular weight of 410.69 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-(3,4-dichlorophenyl)methanone is sourced from PubChem (CID 42730241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).