5-chloro-4-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]thiadiazole

C20H17Cl2N5O2S2 — CID 37056760

IUPAC5-chloro-4-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]thiadiazole
SMILESCCOc1ccc(OCc2nnc(SCc3nnsc3Cl)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H17Cl2N5O2S2/c1-2-28-15-7-9-16(10-8-15)29-11-18-24-25-20(30-12-17-19(22)31-26-23-17)27(18)14-5-3-13(21)4-6-14/h3-10H,2,11-12H2,1H3
InChIKeyFHNYZKSCGVVKSV-UHFFFAOYSA-N
MW494.43 g/mol
LogP5.70
Rot. Bonds9

About 5-chloro-4-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]thiadiazole

5-chloro-4-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]thiadiazole (PubChem CID 37056760) has the molecular formula C20H17Cl2N5O2S2 and a molecular weight of 494.43 g/mol. Its IUPAC name is 5-chloro-4-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]thiadiazole.

Molecular Properties

Compound Name5-chloro-4-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]thiadiazole
PubChem CID37056760
Molecular FormulaC20H17Cl2N5O2S2
Molecular Weight494.43 g/mol
Exact Mass493.02
IUPAC Name5-chloro-4-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]thiadiazole
SMILESCCOc1ccc(OCc2nnc(SCc3nnsc3Cl)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H17Cl2N5O2S2/c1-2-28-15-7-9-16(10-8-15)29-11-18-24-25-20(30-12-17-19(22)31-26-23-17)27(18)14-5-3-13(21)4-6-14/h3-10H,2,11-12H2,1H3
InChIKeyFHNYZKSCGVVKSV-UHFFFAOYSA-N
XLogP5.70
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.43
LogP ≤ 55.70
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
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-methylacetamide
CID 16505240
4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 24619603
4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole
CID 52876144
3-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 5225945
2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 42966381
3-[(4-chlorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole
CID 2046639
2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 3291637
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-chlorophenoxy)methyl]-5-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenyl-1,2,4-triazole
CID 141416871

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]thiadiazole?
The IUPAC name of 5-chloro-4-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]thiadiazole (CID 37056760) is 5-chloro-4-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]thiadiazole.
What is the SMILES notation for 5-chloro-4-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]thiadiazole?
The canonical SMILES for 5-chloro-4-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]thiadiazole is CCOc1ccc(OCc2nnc(SCc3nnsc3Cl)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 5-chloro-4-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]thiadiazole?
The InChIKey is FHNYZKSCGVVKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N5O2S2/c1-2-28-15-7-9-16(10-8-15)29-11-18-24-25-20(30-12-17-19(22)31-26-23-17)27(18)14-5-3-13(21)4-6-14/h3-10H,2,11-12H2,1H3.
What are the key properties of 5-chloro-4-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]thiadiazole?
5-chloro-4-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]thiadiazole has a molecular weight of 494.43 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]thiadiazole is sourced from PubChem (CID 37056760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).