5-(5-fluoro-1,3-thiazol-2-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol

C19H21FN6OS — CID 156887748

IUPAC5-(5-fluoro-1,3-thiazol-2-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol
SMILESCC(C)[C@H]1CN(c2ncc(-c3ccc(-c4ncc(F)s4)cc3O)nn2)CCN1
InChIInChI=1S/C19H21FN6OS/c1-11(2)15-10-26(6-5-21-15)19-23-8-14(24-25-19)13-4-3-12(7-16(13)27)18-22-9-17(20)28-18/h3-4,7-9,11,15,21,27H,5-6,10H2,1-2H3/t15-/m1/s1
InChIKeyQSLHFLIQMOFHGN-OAHLLOKOSA-N
MW400.48 g/mol
LogP2.94
Rot. Bonds4

About 5-(5-fluoro-1,3-thiazol-2-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol

5-(5-fluoro-1,3-thiazol-2-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol (PubChem CID 156887748) has the molecular formula C19H21FN6OS and a molecular weight of 400.48 g/mol. Its IUPAC name is 5-(5-fluoro-1,3-thiazol-2-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol.

Molecular Properties

Compound Name5-(5-fluoro-1,3-thiazol-2-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol
PubChem CID156887748
Molecular FormulaC19H21FN6OS
Molecular Weight400.48 g/mol
Exact Mass400.15
IUPAC Name5-(5-fluoro-1,3-thiazol-2-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol
SMILESCC(C)[C@H]1CN(c2ncc(-c3ccc(-c4ncc(F)s4)cc3O)nn2)CCN1
InChIInChI=1S/C19H21FN6OS/c1-11(2)15-10-26(6-5-21-15)19-23-8-14(24-25-19)13-4-3-12(7-16(13)27)18-22-9-17(20)28-18/h3-4,7-9,11,15,21,27H,5-6,10H2,1-2H3/t15-/m1/s1
InChIKeyQSLHFLIQMOFHGN-OAHLLOKOSA-N
XLogP2.94
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-1,3-thiazol-2-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol?
The IUPAC name of 5-(5-fluoro-1,3-thiazol-2-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol (CID 156887748) is 5-(5-fluoro-1,3-thiazol-2-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol.
What is the SMILES notation for 5-(5-fluoro-1,3-thiazol-2-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol?
The canonical SMILES for 5-(5-fluoro-1,3-thiazol-2-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol is CC(C)[C@H]1CN(c2ncc(-c3ccc(-c4ncc(F)s4)cc3O)nn2)CCN1.
What is the InChIKey of 5-(5-fluoro-1,3-thiazol-2-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol?
The InChIKey is QSLHFLIQMOFHGN-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H21FN6OS/c1-11(2)15-10-26(6-5-21-15)19-23-8-14(24-25-19)13-4-3-12(7-16(13)27)18-22-9-17(20)28-18/h3-4,7-9,11,15,21,27H,5-6,10H2,1-2H3/t15-/m1/s1.
What are the key properties of 5-(5-fluoro-1,3-thiazol-2-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol?
5-(5-fluoro-1,3-thiazol-2-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol has a molecular weight of 400.48 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-1,3-thiazol-2-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol is sourced from PubChem (CID 156887748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).