5-[[5-(4-chlorophenyl)-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole

C27H24ClN5O2S — CID 3570957

IUPAC5-[[5-(4-chlorophenyl)-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2noc(CSc3nnc(-c4ccc(Cl)cc4)n3-c3ccc(CC)cc3)n2)cc1
InChIInChI=1S/C27H24ClN5O2S/c1-3-18-5-13-22(14-6-18)33-26(20-7-11-21(28)12-8-20)30-31-27(33)36-17-24-29-25(32-35-24)19-9-15-23(16-10-19)34-4-2/h5-16H,3-4,17H2,1-2H3
InChIKeyUMFCABOITLFHFY-UHFFFAOYSA-N
MW518.04 g/mol
LogP6.89
Rot. Bonds9

About 5-[[5-(4-chlorophenyl)-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole

5-[[5-(4-chlorophenyl)-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 3570957) has the molecular formula C27H24ClN5O2S and a molecular weight of 518.04 g/mol. Its IUPAC name is 5-[[5-(4-chlorophenyl)-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[5-(4-chlorophenyl)-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole
PubChem CID3570957
Molecular FormulaC27H24ClN5O2S
Molecular Weight518.04 g/mol
Exact Mass517.13
IUPAC Name5-[[5-(4-chlorophenyl)-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2noc(CSc3nnc(-c4ccc(Cl)cc4)n3-c3ccc(CC)cc3)n2)cc1
InChIInChI=1S/C27H24ClN5O2S/c1-3-18-5-13-22(14-6-18)33-26(20-7-11-21(28)12-8-20)30-31-27(33)36-17-24-29-25(32-35-24)19-9-15-23(16-10-19)34-4-2/h5-16H,3-4,17H2,1-2H3
InChIKeyUMFCABOITLFHFY-UHFFFAOYSA-N
XLogP6.89
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.04
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole
CID 4555507
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethylphenyl)-1,2,4-triazole
CID 126109136
3-(4-chlorophenyl)-5-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 53277856
5-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 3986057
3-(4-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 3630527
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-1,2,4-triazole
CID 126103704
5-[[4-(4-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 3250561
3-(2-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 23605887
3-(4-ethoxyphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 3902949
3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-propylsulfanyl-1,2,4-triazole
CID 126102353
3-(2,4-dimethoxyphenyl)-5-[[4-(4-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 23605908
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 8522837

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-chlorophenyl)-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[5-(4-chlorophenyl)-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole (CID 3570957) is 5-[[5-(4-chlorophenyl)-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[5-(4-chlorophenyl)-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[5-(4-chlorophenyl)-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole is CCOc1ccc(-c2noc(CSc3nnc(-c4ccc(Cl)cc4)n3-c3ccc(CC)cc3)n2)cc1.
What is the InChIKey of 5-[[5-(4-chlorophenyl)-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is UMFCABOITLFHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O2S/c1-3-18-5-13-22(14-6-18)33-26(20-7-11-21(28)12-8-20)30-31-27(33)36-17-24-29-25(32-35-24)19-9-15-23(16-10-19)34-4-2/h5-16H,3-4,17H2,1-2H3.
What are the key properties of 5-[[5-(4-chlorophenyl)-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole?
5-[[5-(4-chlorophenyl)-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 518.04 g/mol, XLogP of 6.89, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-chlorophenyl)-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 3570957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).