2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole

C21H19Cl2N5O3S — CID 24576346

IUPAC2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole
SMILESCCc1nnc(CSc2nnc(-c3cc(Cl)ccc3OC)n2-c2ccc(OC)c(Cl)c2)o1
InChIInChI=1S/C21H19Cl2N5O3S/c1-4-18-24-25-19(31-18)11-32-21-27-26-20(14-9-12(22)5-7-16(14)29-2)28(21)13-6-8-17(30-3)15(23)10-13/h5-10H,4,11H2,1-3H3
InChIKeyDHLPUXBHMQUPLC-UHFFFAOYSA-N
MW492.39 g/mol
LogP5.50
Rot. Bonds8

About 2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole

2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole (PubChem CID 24576346) has the molecular formula C21H19Cl2N5O3S and a molecular weight of 492.39 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole
PubChem CID24576346
Molecular FormulaC21H19Cl2N5O3S
Molecular Weight492.39 g/mol
Exact Mass491.06
IUPAC Name2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole
SMILESCCc1nnc(CSc2nnc(-c3cc(Cl)ccc3OC)n2-c2ccc(OC)c(Cl)c2)o1
InChIInChI=1S/C21H19Cl2N5O3S/c1-4-18-24-25-19(31-18)11-32-21-27-26-20(14-9-12(22)5-7-16(14)29-2)28(21)13-6-8-17(30-3)15(23)10-13/h5-10H,4,11H2,1-3H3
InChIKeyDHLPUXBHMQUPLC-UHFFFAOYSA-N
XLogP5.50
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.39
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole with MolForge

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Related Compounds

4-(3-chloro-4-methoxyphenyl)-3-(5-chloro-2-methoxyphenyl)-5-propylsulfanyl-1,2,4-triazole
CID 4018016
2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 3989614
5-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
CID 52826288
2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 18288091
2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 92645336
2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole
CID 37078179
2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 92645339
6-amino-5-[2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 2508350
2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(furan-2-yl)-1,3,4-oxadiazole
CID 41424182
4-(3-chloro-4-methoxyphenyl)-3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 4686264
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole
CID 24577240
4-(3-chloro-4-methoxyphenyl)-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 4690773

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole (CID 24576346) is 2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole is CCc1nnc(CSc2nnc(-c3cc(Cl)ccc3OC)n2-c2ccc(OC)c(Cl)c2)o1.
What is the InChIKey of 2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole?
The InChIKey is DHLPUXBHMQUPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O3S/c1-4-18-24-25-19(31-18)11-32-21-27-26-20(14-9-12(22)5-7-16(14)29-2)28(21)13-6-8-17(30-3)15(23)10-13/h5-10H,4,11H2,1-3H3.
What are the key properties of 2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole?
2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole has a molecular weight of 492.39 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole is sourced from PubChem (CID 24576346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).