4-(1,3,5-triazin-2-ylamino)benzoic acid

C10H8N4O2 — CID 54070547

IUPAC4-(1,3,5-triazin-2-ylamino)benzoic acid
SMILESO=C(O)c1ccc(Nc2ncncn2)cc1
InChIInChI=1S/C10H8N4O2/c15-9(16)7-1-3-8(4-2-7)14-10-12-5-11-6-13-10/h1-6H,(H,15,16)(H,11,12,13,14)
InChIKeyMGCUYANAQOWCPB-UHFFFAOYSA-N
MW216.20 g/mol
LogP1.31
Rot. Bonds3

About 4-(1,3,5-triazin-2-ylamino)benzoic acid

4-(1,3,5-triazin-2-ylamino)benzoic acid (PubChem CID 54070547) has the molecular formula C10H8N4O2 and a molecular weight of 216.20 g/mol. Its IUPAC name is 4-(1,3,5-triazin-2-ylamino)benzoic acid.

Molecular Properties

Compound Name4-(1,3,5-triazin-2-ylamino)benzoic acid
PubChem CID54070547
Molecular FormulaC10H8N4O2
Molecular Weight216.20 g/mol
Exact Mass216.06
IUPAC Name4-(1,3,5-triazin-2-ylamino)benzoic acid
SMILESO=C(O)c1ccc(Nc2ncncn2)cc1
InChIInChI=1S/C10H8N4O2/c15-9(16)7-1-3-8(4-2-7)14-10-12-5-11-6-13-10/h1-6H,(H,15,16)(H,11,12,13,14)
InChIKeyMGCUYANAQOWCPB-UHFFFAOYSA-N
XLogP1.31
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3,5-triazin-2-ylamino)benzoic acid?
The IUPAC name of 4-(1,3,5-triazin-2-ylamino)benzoic acid (CID 54070547) is 4-(1,3,5-triazin-2-ylamino)benzoic acid.
What is the SMILES notation for 4-(1,3,5-triazin-2-ylamino)benzoic acid?
The canonical SMILES for 4-(1,3,5-triazin-2-ylamino)benzoic acid is O=C(O)c1ccc(Nc2ncncn2)cc1.
What is the InChIKey of 4-(1,3,5-triazin-2-ylamino)benzoic acid?
The InChIKey is MGCUYANAQOWCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O2/c15-9(16)7-1-3-8(4-2-7)14-10-12-5-11-6-13-10/h1-6H,(H,15,16)(H,11,12,13,14).
What are the key properties of 4-(1,3,5-triazin-2-ylamino)benzoic acid?
4-(1,3,5-triazin-2-ylamino)benzoic acid has a molecular weight of 216.20 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,5-triazin-2-ylamino)benzoic acid is sourced from PubChem (CID 54070547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).