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

C12H12FN5OS — CID 46548114

IUPAC2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESCC(C#N)Sc1nnc(COc2ccc(F)cc2)n1N
InChIInChI=1S/C12H12FN5OS/c1-8(6-14)20-12-17-16-11(18(12)15)7-19-10-4-2-9(13)3-5-10/h2-5,8H,7,15H2,1H3
InChIKeyKCNQXXWCICKGTC-UHFFFAOYSA-N
MW293.33 g/mol
LogP1.71
Rot. Bonds5

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

2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (PubChem CID 46548114) has the molecular formula C12H12FN5OS and a molecular weight of 293.33 g/mol. Its IUPAC name is 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
PubChem CID46548114
Molecular FormulaC12H12FN5OS
Molecular Weight293.33 g/mol
Exact Mass293.07
IUPAC Name2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESCC(C#N)Sc1nnc(COc2ccc(F)cc2)n1N
InChIInChI=1S/C12H12FN5OS/c1-8(6-14)20-12-17-16-11(18(12)15)7-19-10-4-2-9(13)3-5-10/h2-5,8H,7,15H2,1H3
InChIKeyKCNQXXWCICKGTC-UHFFFAOYSA-N
XLogP1.71
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The IUPAC name of 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (CID 46548114) is 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.
What is the SMILES notation for 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The canonical SMILES for 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is CC(C#N)Sc1nnc(COc2ccc(F)cc2)n1N.
What is the InChIKey of 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The InChIKey is KCNQXXWCICKGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5OS/c1-8(6-14)20-12-17-16-11(18(12)15)7-19-10-4-2-9(13)3-5-10/h2-5,8H,7,15H2,1H3.
What are the key properties of 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile has a molecular weight of 293.33 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 46548114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).