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

C11H9FN4S — CID 63668040

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzonitrile
SMILESCc1nnc(Sc2ccc(F)cc2C#N)n1C
InChIInChI=1S/C11H9FN4S/c1-7-14-15-11(16(7)2)17-10-4-3-9(12)5-8(10)6-13/h3-5H,1-2H3
InChIKeyNVSSYWJRNCRAKG-UHFFFAOYSA-N
MW248.29 g/mol
LogP2.29
Rot. Bonds2

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzonitrile (PubChem CID 63668040) has the molecular formula C11H9FN4S and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzonitrile
PubChem CID63668040
Molecular FormulaC11H9FN4S
Molecular Weight248.29 g/mol
Exact Mass248.05
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzonitrile
SMILESCc1nnc(Sc2ccc(F)cc2C#N)n1C
InChIInChI=1S/C11H9FN4S/c1-7-14-15-11(16(7)2)17-10-4-3-9(12)5-8(10)6-13/h3-5H,1-2H3
InChIKeyNVSSYWJRNCRAKG-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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Related Compounds

4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 63538783
2-(2,5-dimethylphenyl)sulfanyl-5-fluorobenzonitrile
CID 55232916
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carbonitrile
CID 81052450
2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-fluorobenzonitrile
CID 102924863
5-fluoro-2-(3-methylphenyl)sulfanylbenzonitrile
CID 63669230
5-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile
CID 63538721
[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorophenyl]methanol
CID 63835086
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzenecarboximidamide
CID 55223784
2-ethylsulfanyl-5-fluorobenzonitrile
CID 63667696
1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 82969401
3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 82802960
1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine
CID 82969629

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzonitrile?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzonitrile (CID 63668040) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzonitrile is Cc1nnc(Sc2ccc(F)cc2C#N)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzonitrile?
The InChIKey is NVSSYWJRNCRAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4S/c1-7-14-15-11(16(7)2)17-10-4-3-9(12)5-8(10)6-13/h3-5H,1-2H3.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzonitrile?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-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 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzonitrile is sourced from PubChem (CID 63668040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).