4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzonitrile

C11H9FN4S — CID 63539087

IUPAC4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzonitrile
SMILESCc1nnc(Sc2ccc(C#N)cc2F)n1C
InChIInChI=1S/C11H9FN4S/c1-7-14-15-11(16(7)2)17-10-4-3-8(6-13)5-9(10)12/h3-5H,1-2H3
InChIKeyMRUUPXMYZOCYKA-UHFFFAOYSA-N
MW248.29 g/mol
LogP2.29
Rot. Bonds2

About 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzonitrile

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzonitrile (PubChem CID 63539087) has the molecular formula C11H9FN4S and a molecular weight of 248.29 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzonitrile
PubChem CID63539087
Molecular FormulaC11H9FN4S
Molecular Weight248.29 g/mol
Exact Mass248.05
IUPAC Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzonitrile
SMILESCc1nnc(Sc2ccc(C#N)cc2F)n1C
InChIInChI=1S/C11H9FN4S/c1-7-14-15-11(16(7)2)17-10-4-3-8(6-13)5-9(10)12/h3-5H,1-2H3
InChIKeyMRUUPXMYZOCYKA-UHFFFAOYSA-N
XLogP2.29
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzonitrile (CID 63539087) is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzonitrile is Cc1nnc(Sc2ccc(C#N)cc2F)n1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzonitrile?
The InChIKey is MRUUPXMYZOCYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4S/c1-7-14-15-11(16(7)2)17-10-4-3-8(6-13)5-9(10)12/h3-5H,1-2H3.
What are the key properties of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzonitrile?
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzonitrile has a molecular weight of 248.29 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzonitrile is sourced from PubChem (CID 63539087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).