4-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-2-fluorobenzonitrile

C11H9FN4O — CID 14699627

IUPAC4-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-2-fluorobenzonitrile
SMILESCc1nn(-c2ccc(C#N)c(F)c2)c(=O)n1C
InChIInChI=1S/C11H9FN4O/c1-7-14-16(11(17)15(7)2)9-4-3-8(6-13)10(12)5-9/h3-5H,1-2H3
InChIKeyDLDHQUIWONQJOS-UHFFFAOYSA-N
MW232.22 g/mol
LogP0.89
Rot. Bonds1

About 4-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-2-fluorobenzonitrile

4-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-2-fluorobenzonitrile (PubChem CID 14699627) has the molecular formula C11H9FN4O and a molecular weight of 232.22 g/mol. Its IUPAC name is 4-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-2-fluorobenzonitrile
PubChem CID14699627
Molecular FormulaC11H9FN4O
Molecular Weight232.22 g/mol
Exact Mass232.08
IUPAC Name4-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-2-fluorobenzonitrile
SMILESCc1nn(-c2ccc(C#N)c(F)c2)c(=O)n1C
InChIInChI=1S/C11H9FN4O/c1-7-14-16(11(17)15(7)2)9-4-3-8(6-13)10(12)5-9/h3-5H,1-2H3
InChIKeyDLDHQUIWONQJOS-UHFFFAOYSA-N
XLogP0.89
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.22
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-2-fluorobenzonitrile?
The IUPAC name of 4-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-2-fluorobenzonitrile (CID 14699627) is 4-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 4-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-2-fluorobenzonitrile?
The canonical SMILES for 4-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-2-fluorobenzonitrile is Cc1nn(-c2ccc(C#N)c(F)c2)c(=O)n1C.
What is the InChIKey of 4-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-2-fluorobenzonitrile?
The InChIKey is DLDHQUIWONQJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4O/c1-7-14-16(11(17)15(7)2)9-4-3-8(6-13)10(12)5-9/h3-5H,1-2H3.
What are the key properties of 4-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-2-fluorobenzonitrile?
4-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-2-fluorobenzonitrile has a molecular weight of 232.22 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 14699627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).