5-bromo-1-propan-2-yltriazole-4-carbonitrile

C6H7BrN4 — CID 69385481

IUPAC5-bromo-1-propan-2-yltriazole-4-carbonitrile
SMILESCC(C)n1nnc(C#N)c1Br
InChIInChI=1S/C6H7BrN4/c1-4(2)11-6(7)5(3-8)9-10-11/h4H,1-2H3
InChIKeyQOSXSKWCLXZMJC-UHFFFAOYSA-N
MW215.05 g/mol
LogP1.49
Rot. Bonds1

About 5-bromo-1-propan-2-yltriazole-4-carbonitrile

5-bromo-1-propan-2-yltriazole-4-carbonitrile (PubChem CID 69385481) has the molecular formula C6H7BrN4 and a molecular weight of 215.05 g/mol. Its IUPAC name is 5-bromo-1-propan-2-yltriazole-4-carbonitrile.

Molecular Properties

Compound Name5-bromo-1-propan-2-yltriazole-4-carbonitrile
PubChem CID69385481
Molecular FormulaC6H7BrN4
Molecular Weight215.05 g/mol
Exact Mass213.99
IUPAC Name5-bromo-1-propan-2-yltriazole-4-carbonitrile
SMILESCC(C)n1nnc(C#N)c1Br
InChIInChI=1S/C6H7BrN4/c1-4(2)11-6(7)5(3-8)9-10-11/h4H,1-2H3
InChIKeyQOSXSKWCLXZMJC-UHFFFAOYSA-N
XLogP1.49
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.05
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-propan-2-yltriazole-4-carbonitrile?
The IUPAC name of 5-bromo-1-propan-2-yltriazole-4-carbonitrile (CID 69385481) is 5-bromo-1-propan-2-yltriazole-4-carbonitrile.
What is the SMILES notation for 5-bromo-1-propan-2-yltriazole-4-carbonitrile?
The canonical SMILES for 5-bromo-1-propan-2-yltriazole-4-carbonitrile is CC(C)n1nnc(C#N)c1Br.
What is the InChIKey of 5-bromo-1-propan-2-yltriazole-4-carbonitrile?
The InChIKey is QOSXSKWCLXZMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN4/c1-4(2)11-6(7)5(3-8)9-10-11/h4H,1-2H3.
What are the key properties of 5-bromo-1-propan-2-yltriazole-4-carbonitrile?
5-bromo-1-propan-2-yltriazole-4-carbonitrile has a molecular weight of 215.05 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-propan-2-yltriazole-4-carbonitrile is sourced from PubChem (CID 69385481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).