5-fluoro-1-methyltriazole-4-carbonitrile

C4H3FN4 — CID 69383830

IUPAC5-fluoro-1-methyltriazole-4-carbonitrile
SMILESCn1nnc(C#N)c1F
InChIInChI=1S/C4H3FN4/c1-9-4(5)3(2-6)7-8-9/h1H3
InChIKeyKESIXYWMOZIEMZ-UHFFFAOYSA-N
MW126.09 g/mol
LogP-0.17
Rot. Bonds

About 5-fluoro-1-methyltriazole-4-carbonitrile

5-fluoro-1-methyltriazole-4-carbonitrile (PubChem CID 69383830) has the molecular formula C4H3FN4 and a molecular weight of 126.09 g/mol. Its IUPAC name is 5-fluoro-1-methyltriazole-4-carbonitrile.

Molecular Properties

Compound Name5-fluoro-1-methyltriazole-4-carbonitrile
PubChem CID69383830
Molecular FormulaC4H3FN4
Molecular Weight126.09 g/mol
Exact Mass126.03
IUPAC Name5-fluoro-1-methyltriazole-4-carbonitrile
SMILESCn1nnc(C#N)c1F
InChIInChI=1S/C4H3FN4/c1-9-4(5)3(2-6)7-8-9/h1H3
InChIKeyKESIXYWMOZIEMZ-UHFFFAOYSA-N
XLogP-0.17
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.09
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-methyltriazole-4-carbonitrile?
The IUPAC name of 5-fluoro-1-methyltriazole-4-carbonitrile (CID 69383830) is 5-fluoro-1-methyltriazole-4-carbonitrile.
What is the SMILES notation for 5-fluoro-1-methyltriazole-4-carbonitrile?
The canonical SMILES for 5-fluoro-1-methyltriazole-4-carbonitrile is Cn1nnc(C#N)c1F.
What is the InChIKey of 5-fluoro-1-methyltriazole-4-carbonitrile?
The InChIKey is KESIXYWMOZIEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3FN4/c1-9-4(5)3(2-6)7-8-9/h1H3.
What are the key properties of 5-fluoro-1-methyltriazole-4-carbonitrile?
5-fluoro-1-methyltriazole-4-carbonitrile has a molecular weight of 126.09 g/mol, XLogP of -0.17, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-methyltriazole-4-carbonitrile is sourced from PubChem (CID 69383830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).