2-[(Z)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid

C16H13N5O3 — CID 6115175

IUPAC2-[(Z)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid
SMILESO=C(Cn1nnc2ccccc21)N/N=C\c1ccccc1C(=O)O
InChIInChI=1S/C16H13N5O3/c22-15(10-21-14-8-4-3-7-13(14)18-20-21)19-17-9-11-5-1-2-6-12(11)16(23)24/h1-9H,10H2,(H,19,22)(H,23,24)/b17-9-
InChIKeyHTODRDUEICVIGR-MFOYZWKCSA-N
MW323.31 g/mol
LogP1.28
Rot. Bonds5

About 2-[(Z)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid

2-[(Z)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 6115175) has the molecular formula C16H13N5O3 and a molecular weight of 323.31 g/mol. Its IUPAC name is 2-[(Z)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(Z)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid
PubChem CID6115175
Molecular FormulaC16H13N5O3
Molecular Weight323.31 g/mol
Exact Mass323.10
IUPAC Name2-[(Z)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid
SMILESO=C(Cn1nnc2ccccc21)N/N=C\c1ccccc1C(=O)O
InChIInChI=1S/C16H13N5O3/c22-15(10-21-14-8-4-3-7-13(14)18-20-21)19-17-9-11-5-1-2-6-12(11)16(23)24/h1-9H,10H2,(H,19,22)(H,23,24)/b17-9-
InChIKeyHTODRDUEICVIGR-MFOYZWKCSA-N
XLogP1.28
TPSA109.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(benzotriazol-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 136697516
2-(benzotriazol-1-yl)-N-(1H-indol-3-ylmethylideneamino)acetamide
CID 770367
2-(benzotriazol-1-yl)-N-(pyridin-4-ylmethylideneamino)acetamide
CID 4004517
2-(benzotriazol-1-yl)-N-[(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 1110815
2-(benzotriazol-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide
CID 689343
2-(benzotriazol-1-yl)-N-[(Z)-pyridin-2-ylmethylideneamino]acetamide
CID 6014121
2-(benzotriazol-1-yl)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide
CID 155807833
2-(benzotriazol-1-yl)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide
CID 6897555
2-(benzotriazol-1-yl)-N-[(Z)-quinoxalin-2-ylmethylideneamino]acetamide
CID 8978650
2-(benzotriazol-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 6897679
2-(benzotriazol-1-yl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 4987326
2-(benzotriazol-1-yl)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
CID 1219430

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2-[(Z)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid (CID 6115175) is 2-[(Z)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[(Z)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2-[(Z)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid is O=C(Cn1nnc2ccccc21)N/N=C\c1ccccc1C(=O)O.
What is the InChIKey of 2-[(Z)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is HTODRDUEICVIGR-MFOYZWKCSA-N. The full InChI is InChI=1S/C16H13N5O3/c22-15(10-21-14-8-4-3-7-13(14)18-20-21)19-17-9-11-5-1-2-6-12(11)16(23)24/h1-9H,10H2,(H,19,22)(H,23,24)/b17-9-.
What are the key properties of 2-[(Z)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid?
2-[(Z)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 323.31 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 6115175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).