4-[[3-(2-phenyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]benzoic acid

C20H20N4O3 — CID 122034052

IUPAC4-[[3-(2-phenyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCOCC2c2ncnn2-c2ccccc2)cc1
InChIInChI=1S/C20H20N4O3/c25-20(26)16-8-6-15(7-9-16)12-23-10-11-27-13-18(23)19-21-14-22-24(19)17-4-2-1-3-5-17/h1-9,14,18H,10-13H2,(H,25,26)
InChIKeyBNRPMQHJPSGQJX-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.54
Rot. Bonds5

About 4-[[3-(2-phenyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]benzoic acid

4-[[3-(2-phenyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]benzoic acid (PubChem CID 122034052) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 4-[[3-(2-phenyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(2-phenyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]benzoic acid
PubChem CID122034052
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name4-[[3-(2-phenyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCOCC2c2ncnn2-c2ccccc2)cc1
InChIInChI=1S/C20H20N4O3/c25-20(26)16-8-6-15(7-9-16)12-23-10-11-27-13-18(23)19-21-14-22-24(19)17-4-2-1-3-5-17/h1-9,14,18H,10-13H2,(H,25,26)
InChIKeyBNRPMQHJPSGQJX-UHFFFAOYSA-N
XLogP2.54
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-phenyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-(2-phenyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]benzoic acid (CID 122034052) is 4-[[3-(2-phenyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-(2-phenyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-(2-phenyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCOCC2c2ncnn2-c2ccccc2)cc1.
What is the InChIKey of 4-[[3-(2-phenyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]benzoic acid?
The InChIKey is BNRPMQHJPSGQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c25-20(26)16-8-6-15(7-9-16)12-23-10-11-27-13-18(23)19-21-14-22-24(19)17-4-2-1-3-5-17/h1-9,14,18H,10-13H2,(H,25,26).
What are the key properties of 4-[[3-(2-phenyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]benzoic acid?
4-[[3-(2-phenyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]benzoic acid has a molecular weight of 364.41 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-phenyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 122034052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).