2-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol

C9H8BrClN6O — CID 2844503

IUPAC2-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol
SMILESNn1cnnc1NN=Cc1cc(Cl)cc(Br)c1O
InChIInChI=1S/C9H8BrClN6O/c10-7-2-6(11)1-5(8(7)18)3-13-15-9-16-14-4-17(9)12/h1-4,18H,12H2,(H,15,16)
InChIKeyAWVQQAJOGRWBQR-UHFFFAOYSA-N
MW331.56 g/mol
LogP1.56
Rot. Bonds3

About 2-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol

2-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol (PubChem CID 2844503) has the molecular formula C9H8BrClN6O and a molecular weight of 331.56 g/mol. Its IUPAC name is 2-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol.

Molecular Properties

Compound Name2-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol
PubChem CID2844503
Molecular FormulaC9H8BrClN6O
Molecular Weight331.56 g/mol
Exact Mass329.96
IUPAC Name2-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol
SMILESNn1cnnc1NN=Cc1cc(Cl)cc(Br)c1O
InChIInChI=1S/C9H8BrClN6O/c10-7-2-6(11)1-5(8(7)18)3-13-15-9-16-14-4-17(9)12/h1-4,18H,12H2,(H,15,16)
InChIKeyAWVQQAJOGRWBQR-UHFFFAOYSA-N
XLogP1.56
TPSA101.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.56
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol?
The IUPAC name of 2-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol (CID 2844503) is 2-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol.
What is the SMILES notation for 2-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol?
The canonical SMILES for 2-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol is Nn1cnnc1NN=Cc1cc(Cl)cc(Br)c1O.
What is the InChIKey of 2-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol?
The InChIKey is AWVQQAJOGRWBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClN6O/c10-7-2-6(11)1-5(8(7)18)3-13-15-9-16-14-4-17(9)12/h1-4,18H,12H2,(H,15,16).
What are the key properties of 2-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol?
2-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol has a molecular weight of 331.56 g/mol, XLogP of 1.56, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol is sourced from PubChem (CID 2844503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).