3-[4-methyl-5-[4-(naphthalene-2-carbonylamino)phenyl]-1,2,4-triazol-3-yl]propanoic acid

C23H20N4O3 — CID 56950512

IUPAC3-[4-methyl-5-[4-(naphthalene-2-carbonylamino)phenyl]-1,2,4-triazol-3-yl]propanoic acid
SMILESCn1c(CCC(=O)O)nnc1-c1ccc(NC(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C23H20N4O3/c1-27-20(12-13-21(28)29)25-26-22(27)16-8-10-19(11-9-16)24-23(30)18-7-6-15-4-2-3-5-17(15)14-18/h2-11,14H,12-13H2,1H3,(H,24,30)(H,28,29)
InChIKeyUDGUIMYKGUQDSW-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.90
Rot. Bonds6

About 3-[4-methyl-5-[4-(naphthalene-2-carbonylamino)phenyl]-1,2,4-triazol-3-yl]propanoic acid

3-[4-methyl-5-[4-(naphthalene-2-carbonylamino)phenyl]-1,2,4-triazol-3-yl]propanoic acid (PubChem CID 56950512) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 3-[4-methyl-5-[4-(naphthalene-2-carbonylamino)phenyl]-1,2,4-triazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-methyl-5-[4-(naphthalene-2-carbonylamino)phenyl]-1,2,4-triazol-3-yl]propanoic acid
PubChem CID56950512
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name3-[4-methyl-5-[4-(naphthalene-2-carbonylamino)phenyl]-1,2,4-triazol-3-yl]propanoic acid
SMILESCn1c(CCC(=O)O)nnc1-c1ccc(NC(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C23H20N4O3/c1-27-20(12-13-21(28)29)25-26-22(27)16-8-10-19(11-9-16)24-23(30)18-7-6-15-4-2-3-5-17(15)14-18/h2-11,14H,12-13H2,1H3,(H,24,30)(H,28,29)
InChIKeyUDGUIMYKGUQDSW-UHFFFAOYSA-N
XLogP3.90
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-5-[4-(naphthalene-2-carbonylamino)phenyl]-1,2,4-triazol-3-yl]propanoic acid?
The IUPAC name of 3-[4-methyl-5-[4-(naphthalene-2-carbonylamino)phenyl]-1,2,4-triazol-3-yl]propanoic acid (CID 56950512) is 3-[4-methyl-5-[4-(naphthalene-2-carbonylamino)phenyl]-1,2,4-triazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-methyl-5-[4-(naphthalene-2-carbonylamino)phenyl]-1,2,4-triazol-3-yl]propanoic acid?
The canonical SMILES for 3-[4-methyl-5-[4-(naphthalene-2-carbonylamino)phenyl]-1,2,4-triazol-3-yl]propanoic acid is Cn1c(CCC(=O)O)nnc1-c1ccc(NC(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of 3-[4-methyl-5-[4-(naphthalene-2-carbonylamino)phenyl]-1,2,4-triazol-3-yl]propanoic acid?
The InChIKey is UDGUIMYKGUQDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-27-20(12-13-21(28)29)25-26-22(27)16-8-10-19(11-9-16)24-23(30)18-7-6-15-4-2-3-5-17(15)14-18/h2-11,14H,12-13H2,1H3,(H,24,30)(H,28,29).
What are the key properties of 3-[4-methyl-5-[4-(naphthalene-2-carbonylamino)phenyl]-1,2,4-triazol-3-yl]propanoic acid?
3-[4-methyl-5-[4-(naphthalene-2-carbonylamino)phenyl]-1,2,4-triazol-3-yl]propanoic acid has a molecular weight of 400.44 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-5-[4-(naphthalene-2-carbonylamino)phenyl]-1,2,4-triazol-3-yl]propanoic acid is sourced from PubChem (CID 56950512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).