4-[4-[2-carboxy-2-methyl-1-(1,2,4-triazol-1-yl)propyl]anilino]benzoic acid

C20H20N4O4 — CID 71459597

IUPAC4-[4-[2-carboxy-2-methyl-1-(1,2,4-triazol-1-yl)propyl]anilino]benzoic acid
SMILESCC(C)(C(=O)O)C(c1ccc(Nc2ccc(C(=O)O)cc2)cc1)n1cncn1
InChIInChI=1S/C20H20N4O4/c1-20(2,19(27)28)17(24-12-21-11-22-24)13-3-7-15(8-4-13)23-16-9-5-14(6-10-16)18(25)26/h3-12,17,23H,1-2H3,(H,25,26)(H,27,28)
InChIKeyJDLUQANAFAMTPT-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.42
Rot. Bonds7

About 4-[4-[2-carboxy-2-methyl-1-(1,2,4-triazol-1-yl)propyl]anilino]benzoic acid

4-[4-[2-carboxy-2-methyl-1-(1,2,4-triazol-1-yl)propyl]anilino]benzoic acid (PubChem CID 71459597) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 4-[4-[2-carboxy-2-methyl-1-(1,2,4-triazol-1-yl)propyl]anilino]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-carboxy-2-methyl-1-(1,2,4-triazol-1-yl)propyl]anilino]benzoic acid
PubChem CID71459597
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name4-[4-[2-carboxy-2-methyl-1-(1,2,4-triazol-1-yl)propyl]anilino]benzoic acid
SMILESCC(C)(C(=O)O)C(c1ccc(Nc2ccc(C(=O)O)cc2)cc1)n1cncn1
InChIInChI=1S/C20H20N4O4/c1-20(2,19(27)28)17(24-12-21-11-22-24)13-3-7-15(8-4-13)23-16-9-5-14(6-10-16)18(25)26/h3-12,17,23H,1-2H3,(H,25,26)(H,27,28)
InChIKeyJDLUQANAFAMTPT-UHFFFAOYSA-N
XLogP3.42
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-carboxy-2-methyl-1-(1,2,4-triazol-1-yl)propyl]anilino]benzoic acid?
The IUPAC name of 4-[4-[2-carboxy-2-methyl-1-(1,2,4-triazol-1-yl)propyl]anilino]benzoic acid (CID 71459597) is 4-[4-[2-carboxy-2-methyl-1-(1,2,4-triazol-1-yl)propyl]anilino]benzoic acid.
What is the SMILES notation for 4-[4-[2-carboxy-2-methyl-1-(1,2,4-triazol-1-yl)propyl]anilino]benzoic acid?
The canonical SMILES for 4-[4-[2-carboxy-2-methyl-1-(1,2,4-triazol-1-yl)propyl]anilino]benzoic acid is CC(C)(C(=O)O)C(c1ccc(Nc2ccc(C(=O)O)cc2)cc1)n1cncn1.
What is the InChIKey of 4-[4-[2-carboxy-2-methyl-1-(1,2,4-triazol-1-yl)propyl]anilino]benzoic acid?
The InChIKey is JDLUQANAFAMTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-20(2,19(27)28)17(24-12-21-11-22-24)13-3-7-15(8-4-13)23-16-9-5-14(6-10-16)18(25)26/h3-12,17,23H,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 4-[4-[2-carboxy-2-methyl-1-(1,2,4-triazol-1-yl)propyl]anilino]benzoic acid?
4-[4-[2-carboxy-2-methyl-1-(1,2,4-triazol-1-yl)propyl]anilino]benzoic acid has a molecular weight of 380.40 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-carboxy-2-methyl-1-(1,2,4-triazol-1-yl)propyl]anilino]benzoic acid is sourced from PubChem (CID 71459597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).