benzene-1,3,5-tricarboxylic acid;1-[10-(1,2,4-triazol-1-yl)decyl]-1,2,4-triazole;dihydrate

C23H34N6O8 — CID 139080095

IUPACbenzene-1,3,5-tricarboxylic acid;1-[10-(1,2,4-triazol-1-yl)decyl]-1,2,4-triazole;dihydrate
SMILESO.O.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.c1ncn(CCCCCCCCCCn2cncn2)n1
InChIInChI=1S/C14H24N6.C9H6O6.2H2O/c1(3-5-7-9-19-13-15-11-17-19)2-4-6-8-10-20-14-16-12-18-20;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;/h11-14H,1-10H2;1-3H,(H,10,11)(H,12,13)(H,14,15);2*1H2
InChIKeyOFYBVBBLUYTDHZ-UHFFFAOYSA-N
MW522.56 g/mol
LogP1.82
Rot. Bonds14

About benzene-1,3,5-tricarboxylic acid;1-[10-(1,2,4-triazol-1-yl)decyl]-1,2,4-triazole;dihydrate

benzene-1,3,5-tricarboxylic acid;1-[10-(1,2,4-triazol-1-yl)decyl]-1,2,4-triazole;dihydrate (PubChem CID 139080095) has the molecular formula C23H34N6O8 and a molecular weight of 522.56 g/mol. Its IUPAC name is benzene-1,3,5-tricarboxylic acid;1-[10-(1,2,4-triazol-1-yl)decyl]-1,2,4-triazole;dihydrate.

Molecular Properties

Compound Namebenzene-1,3,5-tricarboxylic acid;1-[10-(1,2,4-triazol-1-yl)decyl]-1,2,4-triazole;dihydrate
PubChem CID139080095
Molecular FormulaC23H34N6O8
Molecular Weight522.56 g/mol
Exact Mass522.24
IUPAC Namebenzene-1,3,5-tricarboxylic acid;1-[10-(1,2,4-triazol-1-yl)decyl]-1,2,4-triazole;dihydrate
SMILESO.O.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.c1ncn(CCCCCCCCCCn2cncn2)n1
InChIInChI=1S/C14H24N6.C9H6O6.2H2O/c1(3-5-7-9-19-13-15-11-17-19)2-4-6-8-10-20-14-16-12-18-20;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;/h11-14H,1-10H2;1-3H,(H,10,11)(H,12,13)(H,14,15);2*1H2
InChIKeyOFYBVBBLUYTDHZ-UHFFFAOYSA-N
XLogP1.82
TPSA236.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene-1,3,5-tricarboxylic acid;1-[10-(1,2,4-triazol-1-yl)decyl]-1,2,4-triazole;dihydrate?
The IUPAC name of benzene-1,3,5-tricarboxylic acid;1-[10-(1,2,4-triazol-1-yl)decyl]-1,2,4-triazole;dihydrate (CID 139080095) is benzene-1,3,5-tricarboxylic acid;1-[10-(1,2,4-triazol-1-yl)decyl]-1,2,4-triazole;dihydrate.
What is the SMILES notation for benzene-1,3,5-tricarboxylic acid;1-[10-(1,2,4-triazol-1-yl)decyl]-1,2,4-triazole;dihydrate?
The canonical SMILES for benzene-1,3,5-tricarboxylic acid;1-[10-(1,2,4-triazol-1-yl)decyl]-1,2,4-triazole;dihydrate is O.O.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.c1ncn(CCCCCCCCCCn2cncn2)n1.
What is the InChIKey of benzene-1,3,5-tricarboxylic acid;1-[10-(1,2,4-triazol-1-yl)decyl]-1,2,4-triazole;dihydrate?
The InChIKey is OFYBVBBLUYTDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6.C9H6O6.2H2O/c1(3-5-7-9-19-13-15-11-17-19)2-4-6-8-10-20-14-16-12-18-20;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;/h11-14H,1-10H2;1-3H,(H,10,11)(H,12,13)(H,14,15);2*1H2.
What are the key properties of benzene-1,3,5-tricarboxylic acid;1-[10-(1,2,4-triazol-1-yl)decyl]-1,2,4-triazole;dihydrate?
benzene-1,3,5-tricarboxylic acid;1-[10-(1,2,4-triazol-1-yl)decyl]-1,2,4-triazole;dihydrate has a molecular weight of 522.56 g/mol, XLogP of 1.82, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3,5-tricarboxylic acid;1-[10-(1,2,4-triazol-1-yl)decyl]-1,2,4-triazole;dihydrate is sourced from PubChem (CID 139080095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).