4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole

C21H21ClN6O2S — CID 52876144

IUPAC4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole
SMILESCCOc1ccc(OCc2nnc(SCCn3cncn3)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H21ClN6O2S/c1-2-29-18-7-9-19(10-8-18)30-13-20-25-26-21(31-12-11-27-15-23-14-24-27)28(20)17-5-3-16(22)4-6-17/h3-10,14-15H,2,11-13H2,1H3
InChIKeyAANWSTAZLSNOTI-UHFFFAOYSA-N
MW456.96 g/mol
LogP4.28
Rot. Bonds10

About 4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole

4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole (PubChem CID 52876144) has the molecular formula C21H21ClN6O2S and a molecular weight of 456.96 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole
PubChem CID52876144
Molecular FormulaC21H21ClN6O2S
Molecular Weight456.96 g/mol
Exact Mass456.11
IUPAC Name4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole
SMILESCCOc1ccc(OCc2nnc(SCCn3cncn3)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H21ClN6O2S/c1-2-29-18-7-9-19(10-8-18)30-13-20-25-26-21(31-12-11-27-15-23-14-24-27)28(20)17-5-3-16(22)4-6-17/h3-10,14-15H,2,11-13H2,1H3
InChIKeyAANWSTAZLSNOTI-UHFFFAOYSA-N
XLogP4.28
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-methylsulfanyl-1,2,4-triazole
CID 47003729
2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 16505240
5-chloro-4-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]thiadiazole
CID 37056760
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 4026406
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2026321
3-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,2,4-oxadiazole
CID 52734146
2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 42966381
4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 24619603
2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 3291637
3-(4-chlorophenyl)-4-phenyl-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole
CID 52876088
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2038555
3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-propylsulfanyl-1,2,4-triazole
CID 126102353

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole (CID 52876144) is 4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole is CCOc1ccc(OCc2nnc(SCCn3cncn3)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole?
The InChIKey is AANWSTAZLSNOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O2S/c1-2-29-18-7-9-19(10-8-18)30-13-20-25-26-21(31-12-11-27-15-23-14-24-27)28(20)17-5-3-16(22)4-6-17/h3-10,14-15H,2,11-13H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole?
4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole has a molecular weight of 456.96 g/mol, XLogP of 4.28, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 52876144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).