2-carboxy-3,4,5,6-tetrachlorobenzoate;1H-1,2,4-triazol-4-ium-5-amine

C10H6Cl4N4O4 — CID 139199682

IUPAC2-carboxy-3,4,5,6-tetrachlorobenzoate;1H-1,2,4-triazol-4-ium-5-amine
SMILESNc1[nH]nc[nH+]1.O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C8H2Cl4O4.C2H4N4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;3-2-4-1-5-6-2/h(H,13,14)(H,15,16);1H,(H3,3,4,5,6)
InChIKeyANJPHGIYOCDQPV-UHFFFAOYSA-N
MW387.99 g/mol
LogP1.17
Rot. Bonds2

About 2-carboxy-3,4,5,6-tetrachlorobenzoate;1H-1,2,4-triazol-4-ium-5-amine

2-carboxy-3,4,5,6-tetrachlorobenzoate;1H-1,2,4-triazol-4-ium-5-amine (PubChem CID 139199682) has the molecular formula C10H6Cl4N4O4 and a molecular weight of 387.99 g/mol. Its IUPAC name is 2-carboxy-3,4,5,6-tetrachlorobenzoate;1H-1,2,4-triazol-4-ium-5-amine.

Molecular Properties

Compound Name2-carboxy-3,4,5,6-tetrachlorobenzoate;1H-1,2,4-triazol-4-ium-5-amine
PubChem CID139199682
Molecular FormulaC10H6Cl4N4O4
Molecular Weight387.99 g/mol
Exact Mass385.91
IUPAC Name2-carboxy-3,4,5,6-tetrachlorobenzoate;1H-1,2,4-triazol-4-ium-5-amine
SMILESNc1[nH]nc[nH+]1.O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C8H2Cl4O4.C2H4N4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;3-2-4-1-5-6-2/h(H,13,14)(H,15,16);1H,(H3,3,4,5,6)
InChIKeyANJPHGIYOCDQPV-UHFFFAOYSA-N
XLogP1.17
TPSA146.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.99
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-carboxy-3,4,5,6-tetrachlorobenzoate;1H-1,2,4-triazol-4-ium-5-amine?
The IUPAC name of 2-carboxy-3,4,5,6-tetrachlorobenzoate;1H-1,2,4-triazol-4-ium-5-amine (CID 139199682) is 2-carboxy-3,4,5,6-tetrachlorobenzoate;1H-1,2,4-triazol-4-ium-5-amine.
What is the SMILES notation for 2-carboxy-3,4,5,6-tetrachlorobenzoate;1H-1,2,4-triazol-4-ium-5-amine?
The canonical SMILES for 2-carboxy-3,4,5,6-tetrachlorobenzoate;1H-1,2,4-triazol-4-ium-5-amine is Nc1[nH]nc[nH+]1.O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O.
What is the InChIKey of 2-carboxy-3,4,5,6-tetrachlorobenzoate;1H-1,2,4-triazol-4-ium-5-amine?
The InChIKey is ANJPHGIYOCDQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2Cl4O4.C2H4N4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;3-2-4-1-5-6-2/h(H,13,14)(H,15,16);1H,(H3,3,4,5,6).
What are the key properties of 2-carboxy-3,4,5,6-tetrachlorobenzoate;1H-1,2,4-triazol-4-ium-5-amine?
2-carboxy-3,4,5,6-tetrachlorobenzoate;1H-1,2,4-triazol-4-ium-5-amine has a molecular weight of 387.99 g/mol, XLogP of 1.17, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-3,4,5,6-tetrachlorobenzoate;1H-1,2,4-triazol-4-ium-5-amine is sourced from PubChem (CID 139199682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).