4-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine

C22H21FN8OS — CID 3242182

IUPAC4-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESNc1nc(CSc2nnc(-c3cccc(F)c3)n2-c2ccccc2)nc(N2CCOCC2)n1
InChIInChI=1S/C22H21FN8OS/c23-16-6-4-5-15(13-16)19-28-29-22(31(19)17-7-2-1-3-8-17)33-14-18-25-20(24)27-21(26-18)30-9-11-32-12-10-30/h1-8,13H,9-12,14H2,(H2,24,25,26,27)
InChIKeyVZLADPMJVNCXQS-UHFFFAOYSA-N
MW464.53 g/mol
LogP2.97
Rot. Bonds6

About 4-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine

4-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 3242182) has the molecular formula C22H21FN8OS and a molecular weight of 464.53 g/mol. Its IUPAC name is 4-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
PubChem CID3242182
Molecular FormulaC22H21FN8OS
Molecular Weight464.53 g/mol
Exact Mass464.15
IUPAC Name4-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESNc1nc(CSc2nnc(-c3cccc(F)c3)n2-c2ccccc2)nc(N2CCOCC2)n1
InChIInChI=1S/C22H21FN8OS/c23-16-6-4-5-15(13-16)19-28-29-22(31(19)17-7-2-1-3-8-17)33-14-18-25-20(24)27-21(26-18)30-9-11-32-12-10-30/h1-8,13H,9-12,14H2,(H2,24,25,26,27)
InChIKeyVZLADPMJVNCXQS-UHFFFAOYSA-N
XLogP2.97
TPSA107.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (CID 3242182) is 4-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is Nc1nc(CSc2nnc(-c3cccc(F)c3)n2-c2ccccc2)nc(N2CCOCC2)n1.
What is the InChIKey of 4-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The InChIKey is VZLADPMJVNCXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN8OS/c23-16-6-4-5-15(13-16)19-28-29-22(31(19)17-7-2-1-3-8-17)33-14-18-25-20(24)27-21(26-18)30-9-11-32-12-10-30/h1-8,13H,9-12,14H2,(H2,24,25,26,27).
What are the key properties of 4-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
4-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 464.53 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 3242182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).