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

C20H16N6O4 — CID 139194214

IUPACbenzene-1,3-dicarboxylic acid;3,5-dipyridin-4-yl-1,2,4-triazol-4-amine
SMILESNn1c(-c2ccncc2)nnc1-c1ccncc1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C12H10N6.C8H6O4/c13-18-11(9-1-5-14-6-2-9)16-17-12(18)10-3-7-15-8-4-10;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-8H,13H2;1-4H,(H,9,10)(H,11,12)
InChIKeyBFZVWUNSWFTYKG-UHFFFAOYSA-N
MW404.39 g/mol
LogP2.20
Rot. Bonds4

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

benzene-1,3-dicarboxylic acid;3,5-dipyridin-4-yl-1,2,4-triazol-4-amine (PubChem CID 139194214) has the molecular formula C20H16N6O4 and a molecular weight of 404.39 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;3,5-dipyridin-4-yl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;3,5-dipyridin-4-yl-1,2,4-triazol-4-amine
PubChem CID139194214
Molecular FormulaC20H16N6O4
Molecular Weight404.39 g/mol
Exact Mass404.12
IUPAC Namebenzene-1,3-dicarboxylic acid;3,5-dipyridin-4-yl-1,2,4-triazol-4-amine
SMILESNn1c(-c2ccncc2)nnc1-c1ccncc1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C12H10N6.C8H6O4/c13-18-11(9-1-5-14-6-2-9)16-17-12(18)10-3-7-15-8-4-10;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-8H,13H2;1-4H,(H,9,10)(H,11,12)
InChIKeyBFZVWUNSWFTYKG-UHFFFAOYSA-N
XLogP2.20
TPSA157.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;3,5-dipyridin-4-yl-1,2,4-triazol-4-amine?
The IUPAC name of benzene-1,3-dicarboxylic acid;3,5-dipyridin-4-yl-1,2,4-triazol-4-amine (CID 139194214) is benzene-1,3-dicarboxylic acid;3,5-dipyridin-4-yl-1,2,4-triazol-4-amine.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;3,5-dipyridin-4-yl-1,2,4-triazol-4-amine?
The canonical SMILES for benzene-1,3-dicarboxylic acid;3,5-dipyridin-4-yl-1,2,4-triazol-4-amine is Nn1c(-c2ccncc2)nnc1-c1ccncc1.O=C(O)c1cccc(C(=O)O)c1.
What is the InChIKey of benzene-1,3-dicarboxylic acid;3,5-dipyridin-4-yl-1,2,4-triazol-4-amine?
The InChIKey is BFZVWUNSWFTYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6.C8H6O4/c13-18-11(9-1-5-14-6-2-9)16-17-12(18)10-3-7-15-8-4-10;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-8H,13H2;1-4H,(H,9,10)(H,11,12).
What are the key properties of benzene-1,3-dicarboxylic acid;3,5-dipyridin-4-yl-1,2,4-triazol-4-amine?
benzene-1,3-dicarboxylic acid;3,5-dipyridin-4-yl-1,2,4-triazol-4-amine has a molecular weight of 404.39 g/mol, XLogP of 2.20, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;3,5-dipyridin-4-yl-1,2,4-triazol-4-amine is sourced from PubChem (CID 139194214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).