5-bromo-3-propyltriazole-4-carbonitrile

C6H7BrN4 — CID 69385468

IUPAC5-bromo-3-propyltriazole-4-carbonitrile
SMILESCCCn1nnc(Br)c1C#N
InChIInChI=1S/C6H7BrN4/c1-2-3-11-5(4-8)6(7)9-10-11/h2-3H2,1H3
InChIKeyZWABPZHZGZHNEO-UHFFFAOYSA-N
MW215.05 g/mol
LogP1.32
Rot. Bonds2

About 5-bromo-3-propyltriazole-4-carbonitrile

5-bromo-3-propyltriazole-4-carbonitrile (PubChem CID 69385468) has the molecular formula C6H7BrN4 and a molecular weight of 215.05 g/mol. Its IUPAC name is 5-bromo-3-propyltriazole-4-carbonitrile.

Molecular Properties

Compound Name5-bromo-3-propyltriazole-4-carbonitrile
PubChem CID69385468
Molecular FormulaC6H7BrN4
Molecular Weight215.05 g/mol
Exact Mass213.99
IUPAC Name5-bromo-3-propyltriazole-4-carbonitrile
SMILESCCCn1nnc(Br)c1C#N
InChIInChI=1S/C6H7BrN4/c1-2-3-11-5(4-8)6(7)9-10-11/h2-3H2,1H3
InChIKeyZWABPZHZGZHNEO-UHFFFAOYSA-N
XLogP1.32
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.05
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-propyltriazole-4-carbonitrile?
The IUPAC name of 5-bromo-3-propyltriazole-4-carbonitrile (CID 69385468) is 5-bromo-3-propyltriazole-4-carbonitrile.
What is the SMILES notation for 5-bromo-3-propyltriazole-4-carbonitrile?
The canonical SMILES for 5-bromo-3-propyltriazole-4-carbonitrile is CCCn1nnc(Br)c1C#N.
What is the InChIKey of 5-bromo-3-propyltriazole-4-carbonitrile?
The InChIKey is ZWABPZHZGZHNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN4/c1-2-3-11-5(4-8)6(7)9-10-11/h2-3H2,1H3.
What are the key properties of 5-bromo-3-propyltriazole-4-carbonitrile?
5-bromo-3-propyltriazole-4-carbonitrile has a molecular weight of 215.05 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-propyltriazole-4-carbonitrile is sourced from PubChem (CID 69385468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).