(E)-1-(5-bromothiophen-2-yl)-N-(1,2,4-triazol-4-yl)methanimine

C7H5BrN4S — CID 6858624

IUPAC(E)-1-(5-bromothiophen-2-yl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESBrc1ccc(/C=N/n2cnnc2)s1
InChIInChI=1S/C7H5BrN4S/c8-7-2-1-6(13-7)3-11-12-4-9-10-5-12/h1-5H/b11-3+
InChIKeyMRBPBYBAHDDTRF-QDEBKDIKSA-N
MW257.12 g/mol
LogP1.98
Rot. Bonds2

About (E)-1-(5-bromothiophen-2-yl)-N-(1,2,4-triazol-4-yl)methanimine

(E)-1-(5-bromothiophen-2-yl)-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 6858624) has the molecular formula C7H5BrN4S and a molecular weight of 257.12 g/mol. Its IUPAC name is (E)-1-(5-bromothiophen-2-yl)-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-(5-bromothiophen-2-yl)-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID6858624
Molecular FormulaC7H5BrN4S
Molecular Weight257.12 g/mol
Exact Mass255.94
IUPAC Name(E)-1-(5-bromothiophen-2-yl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESBrc1ccc(/C=N/n2cnnc2)s1
InChIInChI=1S/C7H5BrN4S/c8-7-2-1-6(13-7)3-11-12-4-9-10-5-12/h1-5H/b11-3+
InChIKeyMRBPBYBAHDDTRF-QDEBKDIKSA-N
XLogP1.98
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.12
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-bromothiophen-2-yl)-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-(5-bromothiophen-2-yl)-N-(1,2,4-triazol-4-yl)methanimine (CID 6858624) is (E)-1-(5-bromothiophen-2-yl)-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-(5-bromothiophen-2-yl)-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-(5-bromothiophen-2-yl)-N-(1,2,4-triazol-4-yl)methanimine is Brc1ccc(/C=N/n2cnnc2)s1.
What is the InChIKey of (E)-1-(5-bromothiophen-2-yl)-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is MRBPBYBAHDDTRF-QDEBKDIKSA-N. The full InChI is InChI=1S/C7H5BrN4S/c8-7-2-1-6(13-7)3-11-12-4-9-10-5-12/h1-5H/b11-3+.
What are the key properties of (E)-1-(5-bromothiophen-2-yl)-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-(5-bromothiophen-2-yl)-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 257.12 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-bromothiophen-2-yl)-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 6858624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).