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

C4H3BrN4 — CID 56776531

IUPAC5-bromo-2-methyl-1,2,4-triazole-3-carbonitrile
SMILESCn1nc(Br)nc1C#N
InChIInChI=1S/C4H3BrN4/c1-9-3(2-6)7-4(5)8-9/h1H3
InChIKeySADMJXPDCHSGRM-UHFFFAOYSA-N
MW187.00 g/mol
LogP0.45
Rot. Bonds

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

5-bromo-2-methyl-1,2,4-triazole-3-carbonitrile (PubChem CID 56776531) has the molecular formula C4H3BrN4 and a molecular weight of 187.00 g/mol. Its IUPAC name is 5-bromo-2-methyl-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name5-bromo-2-methyl-1,2,4-triazole-3-carbonitrile
PubChem CID56776531
Molecular FormulaC4H3BrN4
Molecular Weight187.00 g/mol
Exact Mass185.95
IUPAC Name5-bromo-2-methyl-1,2,4-triazole-3-carbonitrile
SMILESCn1nc(Br)nc1C#N
InChIInChI=1S/C4H3BrN4/c1-9-3(2-6)7-4(5)8-9/h1H3
InChIKeySADMJXPDCHSGRM-UHFFFAOYSA-N
XLogP0.45
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.00
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 5-bromo-2-methyl-1,2,4-triazole-3-carbonitrile (CID 56776531) is 5-bromo-2-methyl-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 5-bromo-2-methyl-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 5-bromo-2-methyl-1,2,4-triazole-3-carbonitrile is Cn1nc(Br)nc1C#N.
What is the InChIKey of 5-bromo-2-methyl-1,2,4-triazole-3-carbonitrile?
The InChIKey is SADMJXPDCHSGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3BrN4/c1-9-3(2-6)7-4(5)8-9/h1H3.
What are the key properties of 5-bromo-2-methyl-1,2,4-triazole-3-carbonitrile?
5-bromo-2-methyl-1,2,4-triazole-3-carbonitrile has a molecular weight of 187.00 g/mol, XLogP of 0.45, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 56776531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).