4-(3-chloro-4-fluorophenyl)-3-[(4-chloro-3-methylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-triazole

C23H18Cl2FN3O2 — CID 3072171

IUPAC4-(3-chloro-4-fluorophenyl)-3-[(4-chloro-3-methylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(COc3ccc(Cl)c(C)c3)n2-c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C23H18Cl2FN3O2/c1-14-11-18(8-9-19(14)24)31-13-22-27-28-23(15-3-6-17(30-2)7-4-15)29(22)16-5-10-21(26)20(25)12-16/h3-12H,13H2,1-2H3
InChIKeyKTIPYVLSGRIECW-UHFFFAOYSA-N
MW458.32 g/mol
LogP6.28
Rot. Bonds6

About 4-(3-chloro-4-fluorophenyl)-3-[(4-chloro-3-methylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-triazole

4-(3-chloro-4-fluorophenyl)-3-[(4-chloro-3-methylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-triazole (PubChem CID 3072171) has the molecular formula C23H18Cl2FN3O2 and a molecular weight of 458.32 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-3-[(4-chloro-3-methylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-3-[(4-chloro-3-methylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-triazole
PubChem CID3072171
Molecular FormulaC23H18Cl2FN3O2
Molecular Weight458.32 g/mol
Exact Mass457.08
IUPAC Name4-(3-chloro-4-fluorophenyl)-3-[(4-chloro-3-methylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(COc3ccc(Cl)c(C)c3)n2-c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C23H18Cl2FN3O2/c1-14-11-18(8-9-19(14)24)31-13-22-27-28-23(15-3-6-17(30-2)7-4-15)29(22)16-5-10-21(26)20(25)12-16/h3-12H,13H2,1-2H3
InChIKeyKTIPYVLSGRIECW-UHFFFAOYSA-N
XLogP6.28
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.32
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-[(4-chloro-3-methylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-triazole?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-[(4-chloro-3-methylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-triazole (CID 3072171) is 4-(3-chloro-4-fluorophenyl)-3-[(4-chloro-3-methylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-3-[(4-chloro-3-methylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-3-[(4-chloro-3-methylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-triazole is COc1ccc(-c2nnc(COc3ccc(Cl)c(C)c3)n2-c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-3-[(4-chloro-3-methylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-triazole?
The InChIKey is KTIPYVLSGRIECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2FN3O2/c1-14-11-18(8-9-19(14)24)31-13-22-27-28-23(15-3-6-17(30-2)7-4-15)29(22)16-5-10-21(26)20(25)12-16/h3-12H,13H2,1-2H3.
What are the key properties of 4-(3-chloro-4-fluorophenyl)-3-[(4-chloro-3-methylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-triazole?
4-(3-chloro-4-fluorophenyl)-3-[(4-chloro-3-methylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-triazole has a molecular weight of 458.32 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-3-[(4-chloro-3-methylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 3072171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).