6-fluoro-6-(5-methyl-1,2,4-triazol-1-yl)cyclohexa-2,4-diene-1-carbonitrile

C10H9FN4 — CID 150035683

IUPAC6-fluoro-6-(5-methyl-1,2,4-triazol-1-yl)cyclohexa-2,4-diene-1-carbonitrile
SMILESCc1ncnn1C1(F)C=CC=CC1C#N
InChIInChI=1S/C10H9FN4/c1-8-13-7-14-15(8)10(11)5-3-2-4-9(10)6-12/h2-5,7,9H,1H3
InChIKeyDIEZFEUETQHPLY-UHFFFAOYSA-N
MW204.21 g/mol
LogP1.47
Rot. Bonds1

About 6-fluoro-6-(5-methyl-1,2,4-triazol-1-yl)cyclohexa-2,4-diene-1-carbonitrile

6-fluoro-6-(5-methyl-1,2,4-triazol-1-yl)cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 150035683) has the molecular formula C10H9FN4 and a molecular weight of 204.21 g/mol. Its IUPAC name is 6-fluoro-6-(5-methyl-1,2,4-triazol-1-yl)cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name6-fluoro-6-(5-methyl-1,2,4-triazol-1-yl)cyclohexa-2,4-diene-1-carbonitrile
PubChem CID150035683
Molecular FormulaC10H9FN4
Molecular Weight204.21 g/mol
Exact Mass204.08
IUPAC Name6-fluoro-6-(5-methyl-1,2,4-triazol-1-yl)cyclohexa-2,4-diene-1-carbonitrile
SMILESCc1ncnn1C1(F)C=CC=CC1C#N
InChIInChI=1S/C10H9FN4/c1-8-13-7-14-15(8)10(11)5-3-2-4-9(10)6-12/h2-5,7,9H,1H3
InChIKeyDIEZFEUETQHPLY-UHFFFAOYSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Cyclohexa-1,5-dien-1-yl-1-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,2,4-triazole
CID 141273137
3-Cyclohexa-2,4-dien-1-yl-1-methyl-1,2,4-triazole
CID 149422163
2-(5-Methylpyrrolo[1,2-b][1,2,4]triazol-5-yl)acetonitrile
CID 169821989
1-methyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole
CID 171660593

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-6-(5-methyl-1,2,4-triazol-1-yl)cyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 6-fluoro-6-(5-methyl-1,2,4-triazol-1-yl)cyclohexa-2,4-diene-1-carbonitrile (CID 150035683) is 6-fluoro-6-(5-methyl-1,2,4-triazol-1-yl)cyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 6-fluoro-6-(5-methyl-1,2,4-triazol-1-yl)cyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 6-fluoro-6-(5-methyl-1,2,4-triazol-1-yl)cyclohexa-2,4-diene-1-carbonitrile is Cc1ncnn1C1(F)C=CC=CC1C#N.
What is the InChIKey of 6-fluoro-6-(5-methyl-1,2,4-triazol-1-yl)cyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is DIEZFEUETQHPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN4/c1-8-13-7-14-15(8)10(11)5-3-2-4-9(10)6-12/h2-5,7,9H,1H3.
What are the key properties of 6-fluoro-6-(5-methyl-1,2,4-triazol-1-yl)cyclohexa-2,4-diene-1-carbonitrile?
6-fluoro-6-(5-methyl-1,2,4-triazol-1-yl)cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 204.21 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-6-(5-methyl-1,2,4-triazol-1-yl)cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 150035683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).