1-[5-[(4-methoxyphenyl)methyl]-2-phenyltriazol-4-yl]ethanone;2-[5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid

C47H43N7O6 — CID 157460669

IUPAC1-[5-[(4-methoxyphenyl)methyl]-2-phenyltriazol-4-yl]ethanone;2-[5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid
SMILESCOc1ccc(Cc2nn(-c3ccccc3)nc2C(C)=O)cc1.Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2nn(-c3ccccc3)nc2CC(=O)O)cc1
InChIInChI=1S/C29H26N4O4.C18H17N3O2/c1-20-25(30-29(37-20)22-8-4-2-5-9-22)16-17-36-24-14-12-21(13-15-24)18-26-27(19-28(34)35)32-33(31-26)23-10-6-3-7-11-23;1-13(22)18-17(12-14-8-10-16(23-2)11-9-14)19-21(20-18)15-6-4-3-5-7-15/h2-15H,16-19H2,1H3,(H,34,35);3-11H,12H2,1-2H3
InChIKeyBTWQBHVAHBVHIE-UHFFFAOYSA-N
MW801.90 g/mol
LogP8.14
Rot. Bonds15

About 1-[5-[(4-methoxyphenyl)methyl]-2-phenyltriazol-4-yl]ethanone;2-[5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid

1-[5-[(4-methoxyphenyl)methyl]-2-phenyltriazol-4-yl]ethanone;2-[5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid (PubChem CID 157460669) has the molecular formula C47H43N7O6 and a molecular weight of 801.90 g/mol. Its IUPAC name is 1-[5-[(4-methoxyphenyl)methyl]-2-phenyltriazol-4-yl]ethanone;2-[5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid.

Molecular Properties

Compound Name1-[5-[(4-methoxyphenyl)methyl]-2-phenyltriazol-4-yl]ethanone;2-[5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid
PubChem CID157460669
Molecular FormulaC47H43N7O6
Molecular Weight801.90 g/mol
Exact Mass801.33
IUPAC Name1-[5-[(4-methoxyphenyl)methyl]-2-phenyltriazol-4-yl]ethanone;2-[5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid
SMILESCOc1ccc(Cc2nn(-c3ccccc3)nc2C(C)=O)cc1.Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2nn(-c3ccccc3)nc2CC(=O)O)cc1
InChIInChI=1S/C29H26N4O4.C18H17N3O2/c1-20-25(30-29(37-20)22-8-4-2-5-9-22)16-17-36-24-14-12-21(13-15-24)18-26-27(19-28(34)35)32-33(31-26)23-10-6-3-7-11-23;1-13(22)18-17(12-14-8-10-16(23-2)11-9-14)19-21(20-18)15-6-4-3-5-7-15/h2-15H,16-19H2,1H3,(H,34,35);3-11H,12H2,1-2H3
InChIKeyBTWQBHVAHBVHIE-UHFFFAOYSA-N
XLogP8.14
TPSA160.28 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.90
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

2-[5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid
CID 44565059
4-(3-methoxyphenyl)butan-2-one;5-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-2-phenyltriazole-4-carboxylic acid
CID 159478088
5-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-N,2-diphenyltriazole-4-carboxamide
CID 59088852
methyl (2S)-2-amino-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 10714801
2-[carboxymethyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 11189438
4-[2-[4-(chloromethyl)phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 11809594
4-[2-(4-ethylphenoxy)ethyl]-5-methyl-2-phenyl-1,3-oxazole;1-methyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrole-3-carboxylic acid
CID 162081195
dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate
CID 6918417
methyl 2-methyl-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 59948196
1-hydroxy-3-methyl-1-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]urea
CID 15646286
3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]methyl]-3-oxopropanoic acid
CID 10862268
methyl 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoate
CID 54227540

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-methoxyphenyl)methyl]-2-phenyltriazol-4-yl]ethanone;2-[5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid?
The IUPAC name of 1-[5-[(4-methoxyphenyl)methyl]-2-phenyltriazol-4-yl]ethanone;2-[5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid (CID 157460669) is 1-[5-[(4-methoxyphenyl)methyl]-2-phenyltriazol-4-yl]ethanone;2-[5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid.
What is the SMILES notation for 1-[5-[(4-methoxyphenyl)methyl]-2-phenyltriazol-4-yl]ethanone;2-[5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid?
The canonical SMILES for 1-[5-[(4-methoxyphenyl)methyl]-2-phenyltriazol-4-yl]ethanone;2-[5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid is COc1ccc(Cc2nn(-c3ccccc3)nc2C(C)=O)cc1.Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2nn(-c3ccccc3)nc2CC(=O)O)cc1.
What is the InChIKey of 1-[5-[(4-methoxyphenyl)methyl]-2-phenyltriazol-4-yl]ethanone;2-[5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid?
The InChIKey is BTWQBHVAHBVHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4.C18H17N3O2/c1-20-25(30-29(37-20)22-8-4-2-5-9-22)16-17-36-24-14-12-21(13-15-24)18-26-27(19-28(34)35)32-33(31-26)23-10-6-3-7-11-23;1-13(22)18-17(12-14-8-10-16(23-2)11-9-14)19-21(20-18)15-6-4-3-5-7-15/h2-15H,16-19H2,1H3,(H,34,35);3-11H,12H2,1-2H3.
What are the key properties of 1-[5-[(4-methoxyphenyl)methyl]-2-phenyltriazol-4-yl]ethanone;2-[5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid?
1-[5-[(4-methoxyphenyl)methyl]-2-phenyltriazol-4-yl]ethanone;2-[5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid has a molecular weight of 801.90 g/mol, XLogP of 8.14, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-methoxyphenyl)methyl]-2-phenyltriazol-4-yl]ethanone;2-[5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid is sourced from PubChem (CID 157460669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).