2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

C11H10FN5S — CID 78589506

IUPAC2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESCC(C#N)Sc1nnc(-c2ccccc2F)n1N
InChIInChI=1S/C11H10FN5S/c1-7(6-13)18-11-16-15-10(17(11)14)8-4-2-3-5-9(8)12/h2-5,7H,14H2,1H3
InChIKeyMVPGJEXGFHMOPR-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.80
Rot. Bonds3

About 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (PubChem CID 78589506) has the molecular formula C11H10FN5S and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
PubChem CID78589506
Molecular FormulaC11H10FN5S
Molecular Weight263.30 g/mol
Exact Mass263.06
IUPAC Name2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESCC(C#N)Sc1nnc(-c2ccccc2F)n1N
InChIInChI=1S/C11H10FN5S/c1-7(6-13)18-11-16-15-10(17(11)14)8-4-2-3-5-9(8)12/h2-5,7H,14H2,1H3
InChIKeyMVPGJEXGFHMOPR-UHFFFAOYSA-N
XLogP1.80
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7358962
(2S)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7358961
(2S)-2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7147926
(2S)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7273286
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 78582997
(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 7989719
(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 7989773
(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)propanamide
CID 8539017
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 51140833
(2S)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7897332
3-(2-fluorophenyl)-5-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-amine
CID 7705382
(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8845218

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The IUPAC name of 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (CID 78589506) is 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.
What is the SMILES notation for 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The canonical SMILES for 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is CC(C#N)Sc1nnc(-c2ccccc2F)n1N.
What is the InChIKey of 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The InChIKey is MVPGJEXGFHMOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN5S/c1-7(6-13)18-11-16-15-10(17(11)14)8-4-2-3-5-9(8)12/h2-5,7H,14H2,1H3.
What are the key properties of 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile has a molecular weight of 263.30 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 78589506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).