2H-benzotriazole;3,5-diaminobenzoic acid

C13H13N5O2 — CID 161123318

IUPAC2H-benzotriazole;3,5-diaminobenzoic acid
SMILESNc1cc(N)cc(C(=O)O)c1.c1ccc2n[nH]nc2c1
InChIInChI=1S/C7H8N2O2.C6H5N3/c8-5-1-4(7(10)11)2-6(9)3-5;1-2-4-6-5(3-1)7-9-8-6/h1-3H,8-9H2,(H,10,11);1-4H,(H,7,8,9)
InChIKeyULFRCHSQZHIDIG-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.51
Rot. Bonds1

About 2H-benzotriazole;3,5-diaminobenzoic acid

2H-benzotriazole;3,5-diaminobenzoic acid (PubChem CID 161123318) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 2H-benzotriazole;3,5-diaminobenzoic acid.

Molecular Properties

Compound Name2H-benzotriazole;3,5-diaminobenzoic acid
PubChem CID161123318
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name2H-benzotriazole;3,5-diaminobenzoic acid
SMILESNc1cc(N)cc(C(=O)O)c1.c1ccc2n[nH]nc2c1
InChIInChI=1S/C7H8N2O2.C6H5N3/c8-5-1-4(7(10)11)2-6(9)3-5;1-2-4-6-5(3-1)7-9-8-6/h1-3H,8-9H2,(H,10,11);1-4H,(H,7,8,9)
InChIKeyULFRCHSQZHIDIG-UHFFFAOYSA-N
XLogP1.51
TPSA130.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 43835047
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5-aminobenzene-1,3-dicarboxylic acid;zinc
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CID 173081060
2H-benzotriazole;formaldehyde;phosphoric acid
CID 172709237
2H-benzotriazole;iron
CID 67992309
2H-benzotriazole;dihydrofluoride
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2H-benzotriazole;praseodymium
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CID 22320913

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazole;3,5-diaminobenzoic acid?
The IUPAC name of 2H-benzotriazole;3,5-diaminobenzoic acid (CID 161123318) is 2H-benzotriazole;3,5-diaminobenzoic acid.
What is the SMILES notation for 2H-benzotriazole;3,5-diaminobenzoic acid?
The canonical SMILES for 2H-benzotriazole;3,5-diaminobenzoic acid is Nc1cc(N)cc(C(=O)O)c1.c1ccc2n[nH]nc2c1.
What is the InChIKey of 2H-benzotriazole;3,5-diaminobenzoic acid?
The InChIKey is ULFRCHSQZHIDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2.C6H5N3/c8-5-1-4(7(10)11)2-6(9)3-5;1-2-4-6-5(3-1)7-9-8-6/h1-3H,8-9H2,(H,10,11);1-4H,(H,7,8,9).
What are the key properties of 2H-benzotriazole;3,5-diaminobenzoic acid?
2H-benzotriazole;3,5-diaminobenzoic acid has a molecular weight of 271.28 g/mol, XLogP of 1.51, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazole;3,5-diaminobenzoic acid is sourced from PubChem (CID 161123318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).