5-[[3-[3-(2,5-dimethyl-1,3-oxazol-4-yl)propyl]phenyl]methyl]-2-phenyltriazole-4-carboxylic acid

C24H24N4O3 — CID 23402816

IUPAC5-[[3-[3-(2,5-dimethyl-1,3-oxazol-4-yl)propyl]phenyl]methyl]-2-phenyltriazole-4-carboxylic acid
SMILESCc1nc(CCCc2cccc(Cc3nn(-c4ccccc4)nc3C(=O)O)c2)c(C)o1
InChIInChI=1S/C24H24N4O3/c1-16-21(25-17(2)31-16)13-7-9-18-8-6-10-19(14-18)15-22-23(24(29)30)27-28(26-22)20-11-4-3-5-12-20/h3-6,8,10-12,14H,7,9,13,15H2,1-2H3,(H,29,30)
InChIKeyUCBYPIDBPJJAJU-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.34
Rot. Bonds8

About 5-[[3-[3-(2,5-dimethyl-1,3-oxazol-4-yl)propyl]phenyl]methyl]-2-phenyltriazole-4-carboxylic acid

5-[[3-[3-(2,5-dimethyl-1,3-oxazol-4-yl)propyl]phenyl]methyl]-2-phenyltriazole-4-carboxylic acid (PubChem CID 23402816) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 5-[[3-[3-(2,5-dimethyl-1,3-oxazol-4-yl)propyl]phenyl]methyl]-2-phenyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[3-[3-(2,5-dimethyl-1,3-oxazol-4-yl)propyl]phenyl]methyl]-2-phenyltriazole-4-carboxylic acid
PubChem CID23402816
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name5-[[3-[3-(2,5-dimethyl-1,3-oxazol-4-yl)propyl]phenyl]methyl]-2-phenyltriazole-4-carboxylic acid
SMILESCc1nc(CCCc2cccc(Cc3nn(-c4ccccc4)nc3C(=O)O)c2)c(C)o1
InChIInChI=1S/C24H24N4O3/c1-16-21(25-17(2)31-16)13-7-9-18-8-6-10-19(14-18)15-22-23(24(29)30)27-28(26-22)20-11-4-3-5-12-20/h3-6,8,10-12,14H,7,9,13,15H2,1-2H3,(H,29,30)
InChIKeyUCBYPIDBPJJAJU-UHFFFAOYSA-N
XLogP4.34
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[3-(2,5-dimethyl-1,3-oxazol-4-yl)propyl]phenyl]methyl]-2-phenyltriazole-4-carboxylic acid?
The IUPAC name of 5-[[3-[3-(2,5-dimethyl-1,3-oxazol-4-yl)propyl]phenyl]methyl]-2-phenyltriazole-4-carboxylic acid (CID 23402816) is 5-[[3-[3-(2,5-dimethyl-1,3-oxazol-4-yl)propyl]phenyl]methyl]-2-phenyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-[[3-[3-(2,5-dimethyl-1,3-oxazol-4-yl)propyl]phenyl]methyl]-2-phenyltriazole-4-carboxylic acid?
The canonical SMILES for 5-[[3-[3-(2,5-dimethyl-1,3-oxazol-4-yl)propyl]phenyl]methyl]-2-phenyltriazole-4-carboxylic acid is Cc1nc(CCCc2cccc(Cc3nn(-c4ccccc4)nc3C(=O)O)c2)c(C)o1.
What is the InChIKey of 5-[[3-[3-(2,5-dimethyl-1,3-oxazol-4-yl)propyl]phenyl]methyl]-2-phenyltriazole-4-carboxylic acid?
The InChIKey is UCBYPIDBPJJAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-16-21(25-17(2)31-16)13-7-9-18-8-6-10-19(14-18)15-22-23(24(29)30)27-28(26-22)20-11-4-3-5-12-20/h3-6,8,10-12,14H,7,9,13,15H2,1-2H3,(H,29,30).
What are the key properties of 5-[[3-[3-(2,5-dimethyl-1,3-oxazol-4-yl)propyl]phenyl]methyl]-2-phenyltriazole-4-carboxylic acid?
5-[[3-[3-(2,5-dimethyl-1,3-oxazol-4-yl)propyl]phenyl]methyl]-2-phenyltriazole-4-carboxylic acid has a molecular weight of 416.48 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[3-(2,5-dimethyl-1,3-oxazol-4-yl)propyl]phenyl]methyl]-2-phenyltriazole-4-carboxylic acid is sourced from PubChem (CID 23402816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).