2-[[4-[4-(2-methoxyphenyl)triazol-1-yl]phenyl]sulfonylmethyl]-4,5-diphenyl-1,3-oxazole

C31H24N4O4S — CID 155530365

IUPAC2-[[4-[4-(2-methoxyphenyl)triazol-1-yl]phenyl]sulfonylmethyl]-4,5-diphenyl-1,3-oxazole
SMILESCOc1ccccc1-c1cn(-c2ccc(S(=O)(=O)Cc3nc(-c4ccccc4)c(-c4ccccc4)o3)cc2)nn1
InChIInChI=1S/C31H24N4O4S/c1-38-28-15-9-8-14-26(28)27-20-35(34-33-27)24-16-18-25(19-17-24)40(36,37)21-29-32-30(22-10-4-2-5-11-22)31(39-29)23-12-6-3-7-13-23/h2-20H,21H2,1H3
InChIKeyYASINAFKCLUEOU-UHFFFAOYSA-N
MW548.62 g/mol
LogP6.24
Rot. Bonds8

About 2-[[4-[4-(2-methoxyphenyl)triazol-1-yl]phenyl]sulfonylmethyl]-4,5-diphenyl-1,3-oxazole

2-[[4-[4-(2-methoxyphenyl)triazol-1-yl]phenyl]sulfonylmethyl]-4,5-diphenyl-1,3-oxazole (PubChem CID 155530365) has the molecular formula C31H24N4O4S and a molecular weight of 548.62 g/mol. Its IUPAC name is 2-[[4-[4-(2-methoxyphenyl)triazol-1-yl]phenyl]sulfonylmethyl]-4,5-diphenyl-1,3-oxazole.

Molecular Properties

Compound Name2-[[4-[4-(2-methoxyphenyl)triazol-1-yl]phenyl]sulfonylmethyl]-4,5-diphenyl-1,3-oxazole
PubChem CID155530365
Molecular FormulaC31H24N4O4S
Molecular Weight548.62 g/mol
Exact Mass548.15
IUPAC Name2-[[4-[4-(2-methoxyphenyl)triazol-1-yl]phenyl]sulfonylmethyl]-4,5-diphenyl-1,3-oxazole
SMILESCOc1ccccc1-c1cn(-c2ccc(S(=O)(=O)Cc3nc(-c4ccccc4)c(-c4ccccc4)o3)cc2)nn1
InChIInChI=1S/C31H24N4O4S/c1-38-28-15-9-8-14-26(28)27-20-35(34-33-27)24-16-18-25(19-17-24)40(36,37)21-29-32-30(22-10-4-2-5-11-22)31(39-29)23-12-6-3-7-13-23/h2-20H,21H2,1H3
InChIKeyYASINAFKCLUEOU-UHFFFAOYSA-N
XLogP6.24
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.62
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(2-methoxyphenyl)triazol-1-yl]phenyl]sulfonylmethyl]-4,5-diphenyl-1,3-oxazole?
The IUPAC name of 2-[[4-[4-(2-methoxyphenyl)triazol-1-yl]phenyl]sulfonylmethyl]-4,5-diphenyl-1,3-oxazole (CID 155530365) is 2-[[4-[4-(2-methoxyphenyl)triazol-1-yl]phenyl]sulfonylmethyl]-4,5-diphenyl-1,3-oxazole.
What is the SMILES notation for 2-[[4-[4-(2-methoxyphenyl)triazol-1-yl]phenyl]sulfonylmethyl]-4,5-diphenyl-1,3-oxazole?
The canonical SMILES for 2-[[4-[4-(2-methoxyphenyl)triazol-1-yl]phenyl]sulfonylmethyl]-4,5-diphenyl-1,3-oxazole is COc1ccccc1-c1cn(-c2ccc(S(=O)(=O)Cc3nc(-c4ccccc4)c(-c4ccccc4)o3)cc2)nn1.
What is the InChIKey of 2-[[4-[4-(2-methoxyphenyl)triazol-1-yl]phenyl]sulfonylmethyl]-4,5-diphenyl-1,3-oxazole?
The InChIKey is YASINAFKCLUEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O4S/c1-38-28-15-9-8-14-26(28)27-20-35(34-33-27)24-16-18-25(19-17-24)40(36,37)21-29-32-30(22-10-4-2-5-11-22)31(39-29)23-12-6-3-7-13-23/h2-20H,21H2,1H3.
What are the key properties of 2-[[4-[4-(2-methoxyphenyl)triazol-1-yl]phenyl]sulfonylmethyl]-4,5-diphenyl-1,3-oxazole?
2-[[4-[4-(2-methoxyphenyl)triazol-1-yl]phenyl]sulfonylmethyl]-4,5-diphenyl-1,3-oxazole has a molecular weight of 548.62 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(2-methoxyphenyl)triazol-1-yl]phenyl]sulfonylmethyl]-4,5-diphenyl-1,3-oxazole is sourced from PubChem (CID 155530365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).