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

C7H7BrClN5S — CID 130597615

IUPAC2-(5-bromo-3-methyltriazol-4-yl)-5-(1-chloroethyl)-1,3,4-thiadiazole
SMILESCC(Cl)c1nnc(-c2c(Br)nnn2C)s1
InChIInChI=1S/C7H7BrClN5S/c1-3(9)6-11-12-7(15-6)4-5(8)10-13-14(4)2/h3H,1-2H3
InChIKeyHXDMSCSVVRFEOW-UHFFFAOYSA-N
MW308.59 g/mol
LogP2.40
Rot. Bonds2

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

2-(5-bromo-3-methyltriazol-4-yl)-5-(1-chloroethyl)-1,3,4-thiadiazole (PubChem CID 130597615) 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-(1-chloroethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(5-bromo-3-methyltriazol-4-yl)-5-(1-chloroethyl)-1,3,4-thiadiazole
PubChem CID130597615
Molecular FormulaC7H7BrClN5S
Molecular Weight308.59 g/mol
Exact Mass306.93
IUPAC Name2-(5-bromo-3-methyltriazol-4-yl)-5-(1-chloroethyl)-1,3,4-thiadiazole
SMILESCC(Cl)c1nnc(-c2c(Br)nnn2C)s1
InChIInChI=1S/C7H7BrClN5S/c1-3(9)6-11-12-7(15-6)4-5(8)10-13-14(4)2/h3H,1-2H3
InChIKeyHXDMSCSVVRFEOW-UHFFFAOYSA-N
XLogP2.40
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.59
LogP ≤ 52.40
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-(1-chloroethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(5-bromo-3-methyltriazol-4-yl)-5-(1-chloroethyl)-1,3,4-thiadiazole (CID 130597615) is 2-(5-bromo-3-methyltriazol-4-yl)-5-(1-chloroethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(5-bromo-3-methyltriazol-4-yl)-5-(1-chloroethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(5-bromo-3-methyltriazol-4-yl)-5-(1-chloroethyl)-1,3,4-thiadiazole is CC(Cl)c1nnc(-c2c(Br)nnn2C)s1.
What is the InChIKey of 2-(5-bromo-3-methyltriazol-4-yl)-5-(1-chloroethyl)-1,3,4-thiadiazole?
The InChIKey is HXDMSCSVVRFEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrClN5S/c1-3(9)6-11-12-7(15-6)4-5(8)10-13-14(4)2/h3H,1-2H3.
What are the key properties of 2-(5-bromo-3-methyltriazol-4-yl)-5-(1-chloroethyl)-1,3,4-thiadiazole?
2-(5-bromo-3-methyltriazol-4-yl)-5-(1-chloroethyl)-1,3,4-thiadiazole has a molecular weight of 308.59 g/mol, XLogP of 2.40, 2 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-(1-chloroethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 130597615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).