6-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile

C17H12FN5S — CID 133392002

IUPAC6-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(Sc2nnc(-c3ccccc3F)n2C2CC2)n1
InChIInChI=1S/C17H12FN5S/c18-14-6-2-1-5-13(14)16-21-22-17(23(16)12-8-9-12)24-15-7-3-4-11(10-19)20-15/h1-7,12H,8-9H2
InChIKeyIUWVSBZDTKHGOE-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.84
Rot. Bonds4

About 6-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile

6-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile (PubChem CID 133392002) has the molecular formula C17H12FN5S and a molecular weight of 337.38 g/mol. Its IUPAC name is 6-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile
PubChem CID133392002
Molecular FormulaC17H12FN5S
Molecular Weight337.38 g/mol
Exact Mass337.08
IUPAC Name6-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(Sc2nnc(-c3ccccc3F)n2C2CC2)n1
InChIInChI=1S/C17H12FN5S/c18-14-6-2-1-5-13(14)16-21-22-17(23(16)12-8-9-12)24-15-7-3-4-11(10-19)20-15/h1-7,12H,8-9H2
InChIKeyIUWVSBZDTKHGOE-UHFFFAOYSA-N
XLogP3.84
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-cyclopropyl-3-(2-fluorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 47094853
6-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile
CID 133391894
N-(3-cyanophenyl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16507100
4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-propan-2-yl-1,3,5-triazin-2-amine
CID 133434253
4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 2112972
3-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,2-oxazole
CID 8949859
N-(3-cyanothiophen-2-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7636513
6-(1-cyclohexyltetrazol-5-yl)sulfanylpyridine-2-carbonitrile
CID 133391855
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole
CID 60560126
4-cyclopropyl-3-(2-fluorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole
CID 51142856
4-cyclopropyl-3-(2-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 7637025
4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 46573214

Frequently Asked Questions

What is the IUPAC name of 6-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile?
The IUPAC name of 6-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile (CID 133392002) is 6-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile is N#Cc1cccc(Sc2nnc(-c3ccccc3F)n2C2CC2)n1.
What is the InChIKey of 6-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile?
The InChIKey is IUWVSBZDTKHGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN5S/c18-14-6-2-1-5-13(14)16-21-22-17(23(16)12-8-9-12)24-15-7-3-4-11(10-19)20-15/h1-7,12H,8-9H2.
What are the key properties of 6-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile?
6-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile has a molecular weight of 337.38 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile is sourced from PubChem (CID 133392002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).