3-(2H-benzotriazol-5-yl)-5-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

C25H20N8O3S — CID 166325100

IUPAC3-(2H-benzotriazol-5-yl)-5-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-n2c(COc3ccccc3)nnc2SCc2nc(-c3ccc4n[nH]nc4c3)no2)cc1
InChIInChI=1S/C25H20N8O3S/c1-34-18-10-8-17(9-11-18)33-22(14-35-19-5-3-2-4-6-19)29-30-25(33)37-15-23-26-24(31-36-23)16-7-12-20-21(13-16)28-32-27-20/h2-13H,14-15H2,1H3,(H,27,28,32)
InChIKeyUKBBXRZPFZUYCW-UHFFFAOYSA-N
MW512.56 g/mol
LogP4.47
Rot. Bonds9

About 3-(2H-benzotriazol-5-yl)-5-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

3-(2H-benzotriazol-5-yl)-5-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 166325100) has the molecular formula C25H20N8O3S and a molecular weight of 512.56 g/mol. Its IUPAC name is 3-(2H-benzotriazol-5-yl)-5-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2H-benzotriazol-5-yl)-5-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID166325100
Molecular FormulaC25H20N8O3S
Molecular Weight512.56 g/mol
Exact Mass512.14
IUPAC Name3-(2H-benzotriazol-5-yl)-5-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-n2c(COc3ccccc3)nnc2SCc2nc(-c3ccc4n[nH]nc4c3)no2)cc1
InChIInChI=1S/C25H20N8O3S/c1-34-18-10-8-17(9-11-18)33-22(14-35-19-5-3-2-4-6-19)29-30-25(33)37-15-23-26-24(31-36-23)16-7-12-20-21(13-16)28-32-27-20/h2-13H,14-15H2,1H3,(H,27,28,32)
InChIKeyUKBBXRZPFZUYCW-UHFFFAOYSA-N
XLogP4.47
TPSA129.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

5-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 23605374
3-(4-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 3630527
3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-amine
CID 35609387
3-[(3-methoxyphenoxy)methyl]-5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 46435632
3-(2,5-dimethoxyphenyl)-5-[[4-(4-fluorophenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 3363372
3-(1,3-benzodioxol-5-yloxymethyl)-5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazole
CID 16644053
5-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole
CID 4555507
5-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 32910905
3-(4-methoxyphenyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 37283773
5-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 3986057
1-[4-ethoxy-3-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
CID 16542256
3-(4-methoxyphenyl)-5-[(1-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 33232773

Frequently Asked Questions

What is the IUPAC name of 3-(2H-benzotriazol-5-yl)-5-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2H-benzotriazol-5-yl)-5-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 166325100) is 3-(2H-benzotriazol-5-yl)-5-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2H-benzotriazol-5-yl)-5-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2H-benzotriazol-5-yl)-5-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is COc1ccc(-n2c(COc3ccccc3)nnc2SCc2nc(-c3ccc4n[nH]nc4c3)no2)cc1.
What is the InChIKey of 3-(2H-benzotriazol-5-yl)-5-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is UKBBXRZPFZUYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N8O3S/c1-34-18-10-8-17(9-11-18)33-22(14-35-19-5-3-2-4-6-19)29-30-25(33)37-15-23-26-24(31-36-23)16-7-12-20-21(13-16)28-32-27-20/h2-13H,14-15H2,1H3,(H,27,28,32).
What are the key properties of 3-(2H-benzotriazol-5-yl)-5-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
3-(2H-benzotriazol-5-yl)-5-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 512.56 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-benzotriazol-5-yl)-5-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 166325100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).