5-aminobenzene-1,3-dicarboxylic acid;3,5-dipyridin-4-yl-1,2,4-triazol-4-amine

C20H17N7O4 — CID 139194215

IUPAC5-aminobenzene-1,3-dicarboxylic acid;3,5-dipyridin-4-yl-1,2,4-triazol-4-amine
SMILESNc1cc(C(=O)O)cc(C(=O)O)c1.Nn1c(-c2ccncc2)nnc1-c1ccncc1
InChIInChI=1S/C12H10N6.C8H7NO4/c13-18-11(9-1-5-14-6-2-9)16-17-12(18)10-3-7-15-8-4-10;9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-8H,13H2;1-3H,9H2,(H,10,11)(H,12,13)
InChIKeyVVDIHQRJXVZYQB-UHFFFAOYSA-N
MW419.40 g/mol
LogP1.78
Rot. Bonds4

About 5-aminobenzene-1,3-dicarboxylic acid;3,5-dipyridin-4-yl-1,2,4-triazol-4-amine

5-aminobenzene-1,3-dicarboxylic acid;3,5-dipyridin-4-yl-1,2,4-triazol-4-amine (PubChem CID 139194215) has the molecular formula C20H17N7O4 and a molecular weight of 419.40 g/mol. Its IUPAC name is 5-aminobenzene-1,3-dicarboxylic acid;3,5-dipyridin-4-yl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name5-aminobenzene-1,3-dicarboxylic acid;3,5-dipyridin-4-yl-1,2,4-triazol-4-amine
PubChem CID139194215
Molecular FormulaC20H17N7O4
Molecular Weight419.40 g/mol
Exact Mass419.13
IUPAC Name5-aminobenzene-1,3-dicarboxylic acid;3,5-dipyridin-4-yl-1,2,4-triazol-4-amine
SMILESNc1cc(C(=O)O)cc(C(=O)O)c1.Nn1c(-c2ccncc2)nnc1-c1ccncc1
InChIInChI=1S/C12H10N6.C8H7NO4/c13-18-11(9-1-5-14-6-2-9)16-17-12(18)10-3-7-15-8-4-10;9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-8H,13H2;1-3H,9H2,(H,10,11)(H,12,13)
InChIKeyVVDIHQRJXVZYQB-UHFFFAOYSA-N
XLogP1.78
TPSA183.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(1-p-Tolyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-benzoic acid
CID 721046
3-(1-Phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-benzoic acid
CID 9551735
N-[4-(3-Butyl-5-pyridin-3-yl-[1,2,4]triazol-4-ylmethyl)-phenyl]-phthalamic acid
CID 10004159
N-[4-(3-Butyl-5-pyridin-4-yl-[1,2,4]triazol-4-ylmethyl)-phenyl]-phthalamic acid
CID 10456700
3-[(1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
CID 875579
2-[(3-Pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]benzoic acid
CID 155811419
2-[5-[(3,5-dibutyl-1H-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid
CID 19976377
5-(2-(4-Hydro-1,2,4-triazolo[4,5-a]pyridin-3-ylthio)acetylamino)benzene-1,3-di carboxylic acid
CID 1594599
5-(3-Methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)isophthalic acid
CID 101544505
4-(5-(Pyridin-4-yl)-4h-1,2,4-triazol-3-yl)benzoic acid
CID 102224290
3-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
CID 845967
3-(2-[[3-(Trifluoromethyl)phenyl]amino][1,2,4]triazolo[1,5-a]pyridin-8-yl)benzoic acid
CID 67185480

Frequently Asked Questions

What is the IUPAC name of 5-aminobenzene-1,3-dicarboxylic acid;3,5-dipyridin-4-yl-1,2,4-triazol-4-amine?
The IUPAC name of 5-aminobenzene-1,3-dicarboxylic acid;3,5-dipyridin-4-yl-1,2,4-triazol-4-amine (CID 139194215) is 5-aminobenzene-1,3-dicarboxylic acid;3,5-dipyridin-4-yl-1,2,4-triazol-4-amine.
What is the SMILES notation for 5-aminobenzene-1,3-dicarboxylic acid;3,5-dipyridin-4-yl-1,2,4-triazol-4-amine?
The canonical SMILES for 5-aminobenzene-1,3-dicarboxylic acid;3,5-dipyridin-4-yl-1,2,4-triazol-4-amine is Nc1cc(C(=O)O)cc(C(=O)O)c1.Nn1c(-c2ccncc2)nnc1-c1ccncc1.
What is the InChIKey of 5-aminobenzene-1,3-dicarboxylic acid;3,5-dipyridin-4-yl-1,2,4-triazol-4-amine?
The InChIKey is VVDIHQRJXVZYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6.C8H7NO4/c13-18-11(9-1-5-14-6-2-9)16-17-12(18)10-3-7-15-8-4-10;9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-8H,13H2;1-3H,9H2,(H,10,11)(H,12,13).
What are the key properties of 5-aminobenzene-1,3-dicarboxylic acid;3,5-dipyridin-4-yl-1,2,4-triazol-4-amine?
5-aminobenzene-1,3-dicarboxylic acid;3,5-dipyridin-4-yl-1,2,4-triazol-4-amine has a molecular weight of 419.40 g/mol, XLogP of 1.78, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-aminobenzene-1,3-dicarboxylic acid;3,5-dipyridin-4-yl-1,2,4-triazol-4-amine is sourced from PubChem (CID 139194215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).