2-[3-[(3R,5S)-3-methyl-5-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-3-yl)phenol

C19H23N7OS — CID 170043172

IUPAC2-[3-[(3R,5S)-3-methyl-5-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-3-yl)phenol
SMILESCC(C)[C@H]1CN(c2ncc(-c3ccc(-c4ncsn4)cc3O)nn2)C[C@@H](C)N1
InChIInChI=1S/C19H23N7OS/c1-11(2)16-9-26(8-12(3)22-16)19-20-7-15(23-24-19)14-5-4-13(6-17(14)27)18-21-10-28-25-18/h4-7,10-12,16,22,27H,8-9H2,1-3H3/t12-,16-/m1/s1
InChIKeyJSCSHLHWAIQRHN-MLGOLLRUSA-N
MW397.51 g/mol
LogP2.59
Rot. Bonds4

About 2-[3-[(3R,5S)-3-methyl-5-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-3-yl)phenol

2-[3-[(3R,5S)-3-methyl-5-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-3-yl)phenol (PubChem CID 170043172) has the molecular formula C19H23N7OS and a molecular weight of 397.51 g/mol. Its IUPAC name is 2-[3-[(3R,5S)-3-methyl-5-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-3-yl)phenol.

Molecular Properties

Compound Name2-[3-[(3R,5S)-3-methyl-5-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-3-yl)phenol
PubChem CID170043172
Molecular FormulaC19H23N7OS
Molecular Weight397.51 g/mol
Exact Mass397.17
IUPAC Name2-[3-[(3R,5S)-3-methyl-5-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-3-yl)phenol
SMILESCC(C)[C@H]1CN(c2ncc(-c3ccc(-c4ncsn4)cc3O)nn2)C[C@@H](C)N1
InChIInChI=1S/C19H23N7OS/c1-11(2)16-9-26(8-12(3)22-16)19-20-7-15(23-24-19)14-5-4-13(6-17(14)27)18-21-10-28-25-18/h4-7,10-12,16,22,27H,8-9H2,1-3H3/t12-,16-/m1/s1
InChIKeyJSCSHLHWAIQRHN-MLGOLLRUSA-N
XLogP2.59
TPSA99.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R,5S)-3-methyl-5-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-3-yl)phenol?
The IUPAC name of 2-[3-[(3R,5S)-3-methyl-5-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-3-yl)phenol (CID 170043172) is 2-[3-[(3R,5S)-3-methyl-5-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-3-yl)phenol.
What is the SMILES notation for 2-[3-[(3R,5S)-3-methyl-5-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-3-yl)phenol?
The canonical SMILES for 2-[3-[(3R,5S)-3-methyl-5-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-3-yl)phenol is CC(C)[C@H]1CN(c2ncc(-c3ccc(-c4ncsn4)cc3O)nn2)C[C@@H](C)N1.
What is the InChIKey of 2-[3-[(3R,5S)-3-methyl-5-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-3-yl)phenol?
The InChIKey is JSCSHLHWAIQRHN-MLGOLLRUSA-N. The full InChI is InChI=1S/C19H23N7OS/c1-11(2)16-9-26(8-12(3)22-16)19-20-7-15(23-24-19)14-5-4-13(6-17(14)27)18-21-10-28-25-18/h4-7,10-12,16,22,27H,8-9H2,1-3H3/t12-,16-/m1/s1.
What are the key properties of 2-[3-[(3R,5S)-3-methyl-5-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-3-yl)phenol?
2-[3-[(3R,5S)-3-methyl-5-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-3-yl)phenol has a molecular weight of 397.51 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R,5S)-3-methyl-5-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-3-yl)phenol is sourced from PubChem (CID 170043172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).