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

C15H16FN5OS — CID 51210134

IUPAC2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESCC(C#N)Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1
InChIInChI=1S/C15H16FN5OS/c1-11(10-17)23-15-19-18-14(20-5-7-22-8-6-20)21(15)13-4-2-3-12(16)9-13/h2-4,9,11H,5-8H2,1H3
InChIKeyLTRPLRFIVCENDZ-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.25
Rot. Bonds4

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

2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (PubChem CID 51210134) has the molecular formula C15H16FN5OS and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
PubChem CID51210134
Molecular FormulaC15H16FN5OS
Molecular Weight333.39 g/mol
Exact Mass333.11
IUPAC Name2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESCC(C#N)Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1
InChIInChI=1S/C15H16FN5OS/c1-11(10-17)23-15-19-18-14(20-5-7-22-8-6-20)21(15)13-4-2-3-12(16)9-13/h2-4,9,11H,5-8H2,1H3
InChIKeyLTRPLRFIVCENDZ-UHFFFAOYSA-N
XLogP2.25
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The IUPAC name of 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (CID 51210134) is 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.
What is the SMILES notation for 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The canonical SMILES for 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is CC(C#N)Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1.
What is the InChIKey of 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The InChIKey is LTRPLRFIVCENDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5OS/c1-11(10-17)23-15-19-18-14(20-5-7-22-8-6-20)21(15)13-4-2-3-12(16)9-13/h2-4,9,11H,5-8H2,1H3.
What are the key properties of 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile has a molecular weight of 333.39 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 51210134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).