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

C9H7FN4 — CID 150494432

IUPAC4-fluoro-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1(c2ncn[nH]2)C=CC(F)=CC1
InChIInChI=1S/C9H7FN4/c10-7-1-3-9(5-11,4-2-7)8-12-6-13-14-8/h1-3,6H,4H2,(H,12,13,14)
InChIKeyHWMGOCBNXDFDRG-UHFFFAOYSA-N
MW190.18 g/mol
LogP1.38
Rot. Bonds1

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

4-fluoro-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 150494432) has the molecular formula C9H7FN4 and a molecular weight of 190.18 g/mol. Its IUPAC name is 4-fluoro-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name4-fluoro-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-diene-1-carbonitrile
PubChem CID150494432
Molecular FormulaC9H7FN4
Molecular Weight190.18 g/mol
Exact Mass190.07
IUPAC Name4-fluoro-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1(c2ncn[nH]2)C=CC(F)=CC1
InChIInChI=1S/C9H7FN4/c10-7-1-3-9(5-11,4-2-7)8-12-6-13-14-8/h1-3,6H,4H2,(H,12,13,14)
InChIKeyHWMGOCBNXDFDRG-UHFFFAOYSA-N
XLogP1.38
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.18
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 4-fluoro-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-diene-1-carbonitrile (CID 150494432) is 4-fluoro-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 4-fluoro-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 4-fluoro-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-diene-1-carbonitrile is N#CC1(c2ncn[nH]2)C=CC(F)=CC1.
What is the InChIKey of 4-fluoro-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is HWMGOCBNXDFDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN4/c10-7-1-3-9(5-11,4-2-7)8-12-6-13-14-8/h1-3,6H,4H2,(H,12,13,14).
What are the key properties of 4-fluoro-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-diene-1-carbonitrile?
4-fluoro-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 190.18 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 150494432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).