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

C23H24ClN5O2S — CID 24661646

IUPAC5-(2-chlorophenyl)-3-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCC(C)CCn1c(COc2ccccc2)nnc1SCc1noc(-c2ccccc2Cl)n1
InChIInChI=1S/C23H24ClN5O2S/c1-16(2)12-13-29-21(14-30-17-8-4-3-5-9-17)26-27-23(29)32-15-20-25-22(31-28-20)18-10-6-7-11-19(18)24/h3-11,16H,12-15H2,1-2H3
InChIKeyXQFDQTMNSXEOGU-UHFFFAOYSA-N
MW470.00 g/mol
LogP5.90
Rot. Bonds10

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

5-(2-chlorophenyl)-3-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 24661646) has the molecular formula C23H24ClN5O2S and a molecular weight of 470.00 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-3-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-chlorophenyl)-3-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID24661646
Molecular FormulaC23H24ClN5O2S
Molecular Weight470.00 g/mol
Exact Mass469.13
IUPAC Name5-(2-chlorophenyl)-3-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCC(C)CCn1c(COc2ccccc2)nnc1SCc1noc(-c2ccccc2Cl)n1
InChIInChI=1S/C23H24ClN5O2S/c1-16(2)12-13-29-21(14-30-17-8-4-3-5-9-17)26-27-23(29)32-15-20-25-22(31-28-20)18-10-6-7-11-19(18)24/h3-11,16H,12-15H2,1-2H3
InChIKeyXQFDQTMNSXEOGU-UHFFFAOYSA-N
XLogP5.90
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.00
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-(2-chlorophenyl)-3-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-[(4-tert-butylphenoxy)methyl]-5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 24661599
5-(2-chlorophenyl)-3-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24661576
5-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 32910905
6-chloro-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 112785040
3-(2-bromoprop-2-enylsulfanyl)-4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazole
CID 52727884
5-(2-chlorophenyl)-3-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 24661714
5-(2-chlorophenyl)-3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 86922350
2-methyl-7-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46482483
5-(2-chlorophenyl)-3-[(1-ethylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 46574980
2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
CID 43245176
ethyl 2-[5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate
CID 39976943
5-(2-chlorophenyl)-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24661633

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-3-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(2-chlorophenyl)-3-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 24661646) is 5-(2-chlorophenyl)-3-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-chlorophenyl)-3-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-chlorophenyl)-3-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is CC(C)CCn1c(COc2ccccc2)nnc1SCc1noc(-c2ccccc2Cl)n1.
What is the InChIKey of 5-(2-chlorophenyl)-3-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is XQFDQTMNSXEOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O2S/c1-16(2)12-13-29-21(14-30-17-8-4-3-5-9-17)26-27-23(29)32-15-20-25-22(31-28-20)18-10-6-7-11-19(18)24/h3-11,16H,12-15H2,1-2H3.
What are the key properties of 5-(2-chlorophenyl)-3-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
5-(2-chlorophenyl)-3-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 470.00 g/mol, XLogP of 5.90, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-3-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 24661646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).