5-bromo-3-ethyltriazole-4-carbonitrile

C5H5BrN4 — CID 69384035

IUPAC5-bromo-3-ethyltriazole-4-carbonitrile
SMILESCCn1nnc(Br)c1C#N
InChIInChI=1S/C5H5BrN4/c1-2-10-4(3-7)5(6)8-9-10/h2H2,1H3
InChIKeyBJSDDYPMFSEMHU-UHFFFAOYSA-N
MW201.03 g/mol
LogP0.93
Rot. Bonds1

About 5-bromo-3-ethyltriazole-4-carbonitrile

5-bromo-3-ethyltriazole-4-carbonitrile (PubChem CID 69384035) has the molecular formula C5H5BrN4 and a molecular weight of 201.03 g/mol. Its IUPAC name is 5-bromo-3-ethyltriazole-4-carbonitrile.

Molecular Properties

Compound Name5-bromo-3-ethyltriazole-4-carbonitrile
PubChem CID69384035
Molecular FormulaC5H5BrN4
Molecular Weight201.03 g/mol
Exact Mass199.97
IUPAC Name5-bromo-3-ethyltriazole-4-carbonitrile
SMILESCCn1nnc(Br)c1C#N
InChIInChI=1S/C5H5BrN4/c1-2-10-4(3-7)5(6)8-9-10/h2H2,1H3
InChIKeyBJSDDYPMFSEMHU-UHFFFAOYSA-N
XLogP0.93
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.03
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-ethyltriazole-4-carbonitrile?
The IUPAC name of 5-bromo-3-ethyltriazole-4-carbonitrile (CID 69384035) is 5-bromo-3-ethyltriazole-4-carbonitrile.
What is the SMILES notation for 5-bromo-3-ethyltriazole-4-carbonitrile?
The canonical SMILES for 5-bromo-3-ethyltriazole-4-carbonitrile is CCn1nnc(Br)c1C#N.
What is the InChIKey of 5-bromo-3-ethyltriazole-4-carbonitrile?
The InChIKey is BJSDDYPMFSEMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrN4/c1-2-10-4(3-7)5(6)8-9-10/h2H2,1H3.
What are the key properties of 5-bromo-3-ethyltriazole-4-carbonitrile?
5-bromo-3-ethyltriazole-4-carbonitrile has a molecular weight of 201.03 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-ethyltriazole-4-carbonitrile is sourced from PubChem (CID 69384035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).