2-(5-aminotetrazol-1-yl)-N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide

C11H12BrN7O3 — CID 136776045

IUPAC2-(5-aminotetrazol-1-yl)-N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)Cn2nnnc2N)c(Br)cc1O
InChIInChI=1S/C11H12BrN7O3/c1-22-9-2-6(7(12)3-8(9)20)4-14-15-10(21)5-19-11(13)16-17-18-19/h2-4,20H,5H2,1H3,(H,15,21)(H2,13,16,18)/b14-4-
InChIKeyGTTZXYMKYIIULI-CPSFFCFKSA-N
MW370.17 g/mol
LogP-0.12
Rot. Bonds5

About 2-(5-aminotetrazol-1-yl)-N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide

2-(5-aminotetrazol-1-yl)-N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide (PubChem CID 136776045) has the molecular formula C11H12BrN7O3 and a molecular weight of 370.17 g/mol. Its IUPAC name is 2-(5-aminotetrazol-1-yl)-N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(5-aminotetrazol-1-yl)-N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
PubChem CID136776045
Molecular FormulaC11H12BrN7O3
Molecular Weight370.17 g/mol
Exact Mass369.02
IUPAC Name2-(5-aminotetrazol-1-yl)-N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)Cn2nnnc2N)c(Br)cc1O
InChIInChI=1S/C11H12BrN7O3/c1-22-9-2-6(7(12)3-8(9)20)4-14-15-10(21)5-19-11(13)16-17-18-19/h2-4,20H,5H2,1H3,(H,15,21)(H2,13,16,18)/b14-4-
InChIKeyGTTZXYMKYIIULI-CPSFFCFKSA-N
XLogP-0.12
TPSA140.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.17
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-aminotetrazol-1-yl)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137101904
2-(5-aminotetrazol-1-yl)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 948077
[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135851173
N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 137077195
2-(5-aminotetrazol-2-yl)-N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 6884699
2-(5-aminotetrazol-1-yl)-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 5334953
tert-butyl N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 135647526
2-(5-aminotetrazol-1-yl)-N-[(Z)-(2,3-difluorophenyl)methylideneamino]acetamide
CID 5392623
1-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 137168318
2-(5-aminotetrazol-1-yl)-N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide
CID 6896601
2-(benzotriazol-1-yl)-N-[(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 1110815
N-[(Z)-(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-3,5-dihydroxybenzamide
CID 129396730

Frequently Asked Questions

What is the IUPAC name of 2-(5-aminotetrazol-1-yl)-N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(5-aminotetrazol-1-yl)-N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide (CID 136776045) is 2-(5-aminotetrazol-1-yl)-N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(5-aminotetrazol-1-yl)-N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(5-aminotetrazol-1-yl)-N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N\NC(=O)Cn2nnnc2N)c(Br)cc1O.
What is the InChIKey of 2-(5-aminotetrazol-1-yl)-N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is GTTZXYMKYIIULI-CPSFFCFKSA-N. The full InChI is InChI=1S/C11H12BrN7O3/c1-22-9-2-6(7(12)3-8(9)20)4-14-15-10(21)5-19-11(13)16-17-18-19/h2-4,20H,5H2,1H3,(H,15,21)(H2,13,16,18)/b14-4-.
What are the key properties of 2-(5-aminotetrazol-1-yl)-N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide?
2-(5-aminotetrazol-1-yl)-N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 370.17 g/mol, XLogP of -0.12, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-aminotetrazol-1-yl)-N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136776045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).