5-bromo-1-methyltriazole-4-carbonitrile

C4H3BrN4 — CID 69383012

IUPAC5-bromo-1-methyltriazole-4-carbonitrile
SMILESCn1nnc(C#N)c1Br
InChIInChI=1S/C4H3BrN4/c1-9-4(5)3(2-6)7-8-9/h1H3
InChIKeyZIBHCFBPLBAGCV-UHFFFAOYSA-N
MW187.00 g/mol
LogP0.45
Rot. Bonds

About 5-bromo-1-methyltriazole-4-carbonitrile

5-bromo-1-methyltriazole-4-carbonitrile (PubChem CID 69383012) has the molecular formula C4H3BrN4 and a molecular weight of 187.00 g/mol. Its IUPAC name is 5-bromo-1-methyltriazole-4-carbonitrile.

Molecular Properties

Compound Name5-bromo-1-methyltriazole-4-carbonitrile
PubChem CID69383012
Molecular FormulaC4H3BrN4
Molecular Weight187.00 g/mol
Exact Mass185.95
IUPAC Name5-bromo-1-methyltriazole-4-carbonitrile
SMILESCn1nnc(C#N)c1Br
InChIInChI=1S/C4H3BrN4/c1-9-4(5)3(2-6)7-8-9/h1H3
InChIKeyZIBHCFBPLBAGCV-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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Related Compounds

5-bromo-1,4-dimethyl-1H-1,2,3-triazole
CID 68559958
5-Bromo-1-methyl-4-(trifluoromethyl)triazole
CID 14489359
5-Bromo-1-hexyltriazole-4-carbonitrile
CID 69381563
5-Bromo-3-butyltriazole-4-carbonitrile
CID 69382866
4-Bromo-1-methyl-1H-1,2,3-triazole-5-carbonitrile
CID 69383821
5-Bromo-3-ethyltriazole-4-carbonitrile
CID 69384035
5-Bromo-3-propan-2-yltriazole-4-carbonitrile
CID 69384162
5-Bromo-1-ethyltriazole-4-carbonitrile
CID 69384928
5-Bromo-1-butyltriazole-4-carbonitrile
CID 69384988
5-Bromo-3-propyltriazole-4-carbonitrile
CID 69385468
5-Bromo-1-propan-2-yltriazole-4-carbonitrile
CID 69385481
1-Methyltriazole-4,5-dicarbonitrile
CID 69387867

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyltriazole-4-carbonitrile?
The IUPAC name of 5-bromo-1-methyltriazole-4-carbonitrile (CID 69383012) is 5-bromo-1-methyltriazole-4-carbonitrile.
What is the SMILES notation for 5-bromo-1-methyltriazole-4-carbonitrile?
The canonical SMILES for 5-bromo-1-methyltriazole-4-carbonitrile is Cn1nnc(C#N)c1Br.
What is the InChIKey of 5-bromo-1-methyltriazole-4-carbonitrile?
The InChIKey is ZIBHCFBPLBAGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3BrN4/c1-9-4(5)3(2-6)7-8-9/h1H3.
What are the key properties of 5-bromo-1-methyltriazole-4-carbonitrile?
5-bromo-1-methyltriazole-4-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-1-methyltriazole-4-carbonitrile is sourced from PubChem (CID 69383012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).