N-[(E)-(4-bromophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide

C11H10BrN5O — CID 6884730

IUPACN-[(E)-(4-bromophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)N/N=C/c1ccc(Br)cc1
InChIInChI=1S/C11H10BrN5O/c12-10-3-1-9(2-4-10)5-14-16-11(18)6-17-8-13-7-15-17/h1-5,7-8H,6H2,(H,16,18)/b14-5+
InChIKeyIVDADZUUNHIOSN-LHHJGKSTSA-N
MW308.14 g/mol
LogP1.19
Rot. Bonds4

About N-[(E)-(4-bromophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide

N-[(E)-(4-bromophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 6884730) has the molecular formula C11H10BrN5O and a molecular weight of 308.14 g/mol. Its IUPAC name is N-[(E)-(4-bromophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(4-bromophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID6884730
Molecular FormulaC11H10BrN5O
Molecular Weight308.14 g/mol
Exact Mass307.01
IUPAC NameN-[(E)-(4-bromophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)N/N=C/c1ccc(Br)cc1
InChIInChI=1S/C11H10BrN5O/c12-10-3-1-9(2-4-10)5-14-16-11(18)6-17-8-13-7-15-17/h1-5,7-8H,6H2,(H,16,18)/b14-5+
InChIKeyIVDADZUUNHIOSN-LHHJGKSTSA-N
XLogP1.19
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.14
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide (CID 6884730) is N-[(E)-(4-bromophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-(4-bromophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-(4-bromophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide is O=C(Cn1cncn1)N/N=C/c1ccc(Br)cc1.
What is the InChIKey of N-[(E)-(4-bromophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is IVDADZUUNHIOSN-LHHJGKSTSA-N. The full InChI is InChI=1S/C11H10BrN5O/c12-10-3-1-9(2-4-10)5-14-16-11(18)6-17-8-13-7-15-17/h1-5,7-8H,6H2,(H,16,18)/b14-5+.
What are the key properties of N-[(E)-(4-bromophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
N-[(E)-(4-bromophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 308.14 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-bromophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 6884730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).