2-(5-bromo-3-methyltriazol-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole

C7H7BrClN5S — CID 130597616

IUPAC2-(5-bromo-3-methyltriazol-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole
SMILESCn1nnc(Br)c1-c1nnc(CCCl)s1
InChIInChI=1S/C7H7BrClN5S/c1-14-5(6(8)11-13-14)7-12-10-4(15-7)2-3-9/h2-3H2,1H3
InChIKeyAFXDUMROPVQLFN-UHFFFAOYSA-N
MW308.59 g/mol
LogP1.88
Rot. Bonds3

About 2-(5-bromo-3-methyltriazol-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole

2-(5-bromo-3-methyltriazol-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole (PubChem CID 130597616) has the molecular formula C7H7BrClN5S and a molecular weight of 308.59 g/mol. Its IUPAC name is 2-(5-bromo-3-methyltriazol-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(5-bromo-3-methyltriazol-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole
PubChem CID130597616
Molecular FormulaC7H7BrClN5S
Molecular Weight308.59 g/mol
Exact Mass306.93
IUPAC Name2-(5-bromo-3-methyltriazol-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole
SMILESCn1nnc(Br)c1-c1nnc(CCCl)s1
InChIInChI=1S/C7H7BrClN5S/c1-14-5(6(8)11-13-14)7-12-10-4(15-7)2-3-9/h2-3H2,1H3
InChIKeyAFXDUMROPVQLFN-UHFFFAOYSA-N
XLogP1.88
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.59
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-methyltriazol-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(5-bromo-3-methyltriazol-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole (CID 130597616) is 2-(5-bromo-3-methyltriazol-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(5-bromo-3-methyltriazol-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(5-bromo-3-methyltriazol-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole is Cn1nnc(Br)c1-c1nnc(CCCl)s1.
What is the InChIKey of 2-(5-bromo-3-methyltriazol-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole?
The InChIKey is AFXDUMROPVQLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrClN5S/c1-14-5(6(8)11-13-14)7-12-10-4(15-7)2-3-9/h2-3H2,1H3.
What are the key properties of 2-(5-bromo-3-methyltriazol-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole?
2-(5-bromo-3-methyltriazol-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole has a molecular weight of 308.59 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-methyltriazol-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 130597616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).