4-fluoro-1-(5-methyltriazol-1-yl)cyclohexa-2,4-diene-1-carbonitrile

C10H9FN4 — CID 68516476

IUPAC4-fluoro-1-(5-methyltriazol-1-yl)cyclohexa-2,4-diene-1-carbonitrile
SMILESCc1cnnn1C1(C#N)C=CC(F)=CC1
InChIInChI=1S/C10H9FN4/c1-8-6-13-14-15(8)10(7-12)4-2-9(11)3-5-10/h2-4,6H,5H2,1H3
InChIKeyLYZLBWJVEDCIMD-UHFFFAOYSA-N
MW204.21 g/mol
LogP1.62
Rot. Bonds1

About 4-fluoro-1-(5-methyltriazol-1-yl)cyclohexa-2,4-diene-1-carbonitrile

4-fluoro-1-(5-methyltriazol-1-yl)cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 68516476) has the molecular formula C10H9FN4 and a molecular weight of 204.21 g/mol. Its IUPAC name is 4-fluoro-1-(5-methyltriazol-1-yl)cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name4-fluoro-1-(5-methyltriazol-1-yl)cyclohexa-2,4-diene-1-carbonitrile
PubChem CID68516476
Molecular FormulaC10H9FN4
Molecular Weight204.21 g/mol
Exact Mass204.08
IUPAC Name4-fluoro-1-(5-methyltriazol-1-yl)cyclohexa-2,4-diene-1-carbonitrile
SMILESCc1cnnn1C1(C#N)C=CC(F)=CC1
InChIInChI=1S/C10H9FN4/c1-8-6-13-14-15(8)10(7-12)4-2-9(11)3-5-10/h2-4,6H,5H2,1H3
InChIKeyLYZLBWJVEDCIMD-UHFFFAOYSA-N
XLogP1.62
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.21
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(5-methyltriazol-1-yl)cyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 4-fluoro-1-(5-methyltriazol-1-yl)cyclohexa-2,4-diene-1-carbonitrile (CID 68516476) is 4-fluoro-1-(5-methyltriazol-1-yl)cyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 4-fluoro-1-(5-methyltriazol-1-yl)cyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 4-fluoro-1-(5-methyltriazol-1-yl)cyclohexa-2,4-diene-1-carbonitrile is Cc1cnnn1C1(C#N)C=CC(F)=CC1.
What is the InChIKey of 4-fluoro-1-(5-methyltriazol-1-yl)cyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is LYZLBWJVEDCIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN4/c1-8-6-13-14-15(8)10(7-12)4-2-9(11)3-5-10/h2-4,6H,5H2,1H3.
What are the key properties of 4-fluoro-1-(5-methyltriazol-1-yl)cyclohexa-2,4-diene-1-carbonitrile?
4-fluoro-1-(5-methyltriazol-1-yl)cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 204.21 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(5-methyltriazol-1-yl)cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 68516476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).