3-bromo-5-chloro-1-methyl-1,2,4-triazole

C3H3BrClN3 — CID 83678637

IUPAC3-bromo-5-chloro-1-methyl-1,2,4-triazole
SMILESCn1nc(Br)nc1Cl
InChIInChI=1S/C3H3BrClN3/c1-8-3(5)6-2(4)7-8/h1H3
InChIKeyMKSXLLNJJAZKBB-UHFFFAOYSA-N
MW196.44 g/mol
LogP1.23
Rot. Bonds

About 3-bromo-5-chloro-1-methyl-1,2,4-triazole

3-bromo-5-chloro-1-methyl-1,2,4-triazole (PubChem CID 83678637) has the molecular formula C3H3BrClN3 and a molecular weight of 196.44 g/mol. Its IUPAC name is 3-bromo-5-chloro-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-bromo-5-chloro-1-methyl-1,2,4-triazole
PubChem CID83678637
Molecular FormulaC3H3BrClN3
Molecular Weight196.44 g/mol
Exact Mass194.92
IUPAC Name3-bromo-5-chloro-1-methyl-1,2,4-triazole
SMILESCn1nc(Br)nc1Cl
InChIInChI=1S/C3H3BrClN3/c1-8-3(5)6-2(4)7-8/h1H3
InChIKeyMKSXLLNJJAZKBB-UHFFFAOYSA-N
XLogP1.23
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.44
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-1-methyl-1,2,4-triazole?
The IUPAC name of 3-bromo-5-chloro-1-methyl-1,2,4-triazole (CID 83678637) is 3-bromo-5-chloro-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-bromo-5-chloro-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-bromo-5-chloro-1-methyl-1,2,4-triazole is Cn1nc(Br)nc1Cl.
What is the InChIKey of 3-bromo-5-chloro-1-methyl-1,2,4-triazole?
The InChIKey is MKSXLLNJJAZKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3BrClN3/c1-8-3(5)6-2(4)7-8/h1H3.
What are the key properties of 3-bromo-5-chloro-1-methyl-1,2,4-triazole?
3-bromo-5-chloro-1-methyl-1,2,4-triazole has a molecular weight of 196.44 g/mol, XLogP of 1.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-1-methyl-1,2,4-triazole is sourced from PubChem (CID 83678637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).