(E)-1-(4-bromophenyl)-N-[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine

C12H9BrN6S — CID 11057196

IUPAC(E)-1-(4-bromophenyl)-N-[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine
SMILESBrc1ccc(/C=N/c2nnc(Cn3cncn3)s2)cc1
InChIInChI=1S/C12H9BrN6S/c13-10-3-1-9(2-4-10)5-15-12-18-17-11(20-12)6-19-8-14-7-16-19/h1-5,7-8H,6H2/b15-5+
InChIKeyRAPWPYCZWXILMO-PJQLUOCWSA-N
MW349.22 g/mol
LogP2.69
Rot. Bonds4

About (E)-1-(4-bromophenyl)-N-[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine

(E)-1-(4-bromophenyl)-N-[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine (PubChem CID 11057196) has the molecular formula C12H9BrN6S and a molecular weight of 349.22 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-N-[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-N-[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine
PubChem CID11057196
Molecular FormulaC12H9BrN6S
Molecular Weight349.22 g/mol
Exact Mass347.98
IUPAC Name(E)-1-(4-bromophenyl)-N-[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine
SMILESBrc1ccc(/C=N/c2nnc(Cn3cncn3)s2)cc1
InChIInChI=1S/C12H9BrN6S/c13-10-3-1-9(2-4-10)5-15-12-18-17-11(20-12)6-19-8-14-7-16-19/h1-5,7-8H,6H2/b15-5+
InChIKeyRAPWPYCZWXILMO-PJQLUOCWSA-N
XLogP2.69
TPSA68.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-bromophenyl)-N-[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine?
The IUPAC name of (E)-1-(4-bromophenyl)-N-[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine (CID 11057196) is (E)-1-(4-bromophenyl)-N-[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine.
What is the SMILES notation for (E)-1-(4-bromophenyl)-N-[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine?
The canonical SMILES for (E)-1-(4-bromophenyl)-N-[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine is Brc1ccc(/C=N/c2nnc(Cn3cncn3)s2)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-N-[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine?
The InChIKey is RAPWPYCZWXILMO-PJQLUOCWSA-N. The full InChI is InChI=1S/C12H9BrN6S/c13-10-3-1-9(2-4-10)5-15-12-18-17-11(20-12)6-19-8-14-7-16-19/h1-5,7-8H,6H2/b15-5+.
What are the key properties of (E)-1-(4-bromophenyl)-N-[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine?
(E)-1-(4-bromophenyl)-N-[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine has a molecular weight of 349.22 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-N-[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methanimine is sourced from PubChem (CID 11057196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).