6-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-N-ethyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

C22H22F2N6OS — CID 134516661

IUPAC6-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-N-ethyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESCCNc1nc(-c2cc(NSCC)ccc2Oc2ccc(F)cc2F)cn2c(C)nnc12
InChIInChI=1S/C22H22F2N6OS/c1-4-25-21-22-28-27-13(3)30(22)12-18(26-21)16-11-15(29-32-5-2)7-9-19(16)31-20-8-6-14(23)10-17(20)24/h6-12,29H,4-5H2,1-3H3,(H,25,26)
InChIKeyYGCFSPFVGKCHMQ-UHFFFAOYSA-N
MW456.52 g/mol
LogP5.68
Rot. Bonds8

About 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-N-ethyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

6-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-N-ethyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (PubChem CID 134516661) has the molecular formula C22H22F2N6OS and a molecular weight of 456.52 g/mol. Its IUPAC name is 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-N-ethyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.

Molecular Properties

Compound Name6-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-N-ethyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
PubChem CID134516661
Molecular FormulaC22H22F2N6OS
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Name6-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-N-ethyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESCCNc1nc(-c2cc(NSCC)ccc2Oc2ccc(F)cc2F)cn2c(C)nnc12
InChIInChI=1S/C22H22F2N6OS/c1-4-25-21-22-28-27-13(3)30(22)12-18(26-21)16-11-15(29-32-5-2)7-9-19(16)31-20-8-6-14(23)10-17(20)24/h6-12,29H,4-5H2,1-3H3,(H,25,26)
InChIKeyYGCFSPFVGKCHMQ-UHFFFAOYSA-N
XLogP5.68
TPSA76.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-N-ethyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The IUPAC name of 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-N-ethyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (CID 134516661) is 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-N-ethyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.
What is the SMILES notation for 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-N-ethyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The canonical SMILES for 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-N-ethyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is CCNc1nc(-c2cc(NSCC)ccc2Oc2ccc(F)cc2F)cn2c(C)nnc12.
What is the InChIKey of 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-N-ethyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The InChIKey is YGCFSPFVGKCHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6OS/c1-4-25-21-22-28-27-13(3)30(22)12-18(26-21)16-11-15(29-32-5-2)7-9-19(16)31-20-8-6-14(23)10-17(20)24/h6-12,29H,4-5H2,1-3H3,(H,25,26).
What are the key properties of 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-N-ethyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
6-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-N-ethyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine has a molecular weight of 456.52 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-N-ethyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is sourced from PubChem (CID 134516661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).