4-[[4-anilino-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]benzoic acid

C19H15N7O2 — CID 91929935

IUPAC4-[[4-anilino-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncc(-c3cn[nH]n3)c(Nc3ccccc3)n2)cc1
InChIInChI=1S/C19H15N7O2/c27-18(28)12-6-8-14(9-7-12)23-19-20-10-15(16-11-21-26-25-16)17(24-19)22-13-4-2-1-3-5-13/h1-11H,(H,27,28)(H,21,25,26)(H2,20,22,23,24)
InChIKeyOYYCYSSMYKGEPO-UHFFFAOYSA-N
MW373.38 g/mol
LogP3.45
Rot. Bonds6

About 4-[[4-anilino-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]benzoic acid

4-[[4-anilino-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]benzoic acid (PubChem CID 91929935) has the molecular formula C19H15N7O2 and a molecular weight of 373.38 g/mol. Its IUPAC name is 4-[[4-anilino-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-anilino-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]benzoic acid
PubChem CID91929935
Molecular FormulaC19H15N7O2
Molecular Weight373.38 g/mol
Exact Mass373.13
IUPAC Name4-[[4-anilino-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncc(-c3cn[nH]n3)c(Nc3ccccc3)n2)cc1
InChIInChI=1S/C19H15N7O2/c27-18(28)12-6-8-14(9-7-12)23-19-20-10-15(16-11-21-26-25-16)17(24-19)22-13-4-2-1-3-5-13/h1-11H,(H,27,28)(H,21,25,26)(H2,20,22,23,24)
InChIKeyOYYCYSSMYKGEPO-UHFFFAOYSA-N
XLogP3.45
TPSA128.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-anilino-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-anilino-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]benzoic acid (CID 91929935) is 4-[[4-anilino-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-anilino-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-anilino-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2ncc(-c3cn[nH]n3)c(Nc3ccccc3)n2)cc1.
What is the InChIKey of 4-[[4-anilino-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is OYYCYSSMYKGEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7O2/c27-18(28)12-6-8-14(9-7-12)23-19-20-10-15(16-11-21-26-25-16)17(24-19)22-13-4-2-1-3-5-13/h1-11H,(H,27,28)(H,21,25,26)(H2,20,22,23,24).
What are the key properties of 4-[[4-anilino-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]benzoic acid?
4-[[4-anilino-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 373.38 g/mol, XLogP of 3.45, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-anilino-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 91929935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).