2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(triazol-2-yl)phenol;hydrochloride

C20H27ClN8O — CID 139536714

IUPAC2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(triazol-2-yl)phenol;hydrochloride
SMILESCC1(C)CC(Nc2cnc(-c3ccc(-n4nccn4)cc3O)nn2)CC(C)(C)N1.Cl
InChIInChI=1S/C20H26N8O.ClH/c1-19(2)10-13(11-20(3,4)27-19)24-17-12-21-18(26-25-17)15-6-5-14(9-16(15)29)28-22-7-8-23-28;/h5-9,12-13,27,29H,10-11H2,1-4H3,(H,24,25);1H
InChIKeyWOULECUAFJUDPJ-UHFFFAOYSA-N
MW430.94 g/mol
LogP2.97
Rot. Bonds4

About 2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(triazol-2-yl)phenol;hydrochloride

2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(triazol-2-yl)phenol;hydrochloride (PubChem CID 139536714) has the molecular formula C20H27ClN8O and a molecular weight of 430.94 g/mol. Its IUPAC name is 2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(triazol-2-yl)phenol;hydrochloride.

Molecular Properties

Compound Name2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(triazol-2-yl)phenol;hydrochloride
PubChem CID139536714
Molecular FormulaC20H27ClN8O
Molecular Weight430.94 g/mol
Exact Mass430.20
IUPAC Name2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(triazol-2-yl)phenol;hydrochloride
SMILESCC1(C)CC(Nc2cnc(-c3ccc(-n4nccn4)cc3O)nn2)CC(C)(C)N1.Cl
InChIInChI=1S/C20H26N8O.ClH/c1-19(2)10-13(11-20(3,4)27-19)24-17-12-21-18(26-25-17)15-6-5-14(9-16(15)29)28-22-7-8-23-28;/h5-9,12-13,27,29H,10-11H2,1-4H3,(H,24,25);1H
InChIKeyWOULECUAFJUDPJ-UHFFFAOYSA-N
XLogP2.97
TPSA113.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(triazol-2-yl)phenol;hydrochloride?
The IUPAC name of 2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(triazol-2-yl)phenol;hydrochloride (CID 139536714) is 2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(triazol-2-yl)phenol;hydrochloride.
What is the SMILES notation for 2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(triazol-2-yl)phenol;hydrochloride?
The canonical SMILES for 2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(triazol-2-yl)phenol;hydrochloride is CC1(C)CC(Nc2cnc(-c3ccc(-n4nccn4)cc3O)nn2)CC(C)(C)N1.Cl.
What is the InChIKey of 2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(triazol-2-yl)phenol;hydrochloride?
The InChIKey is WOULECUAFJUDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8O.ClH/c1-19(2)10-13(11-20(3,4)27-19)24-17-12-21-18(26-25-17)15-6-5-14(9-16(15)29)28-22-7-8-23-28;/h5-9,12-13,27,29H,10-11H2,1-4H3,(H,24,25);1H.
What are the key properties of 2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(triazol-2-yl)phenol;hydrochloride?
2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(triazol-2-yl)phenol;hydrochloride has a molecular weight of 430.94 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(triazol-2-yl)phenol;hydrochloride is sourced from PubChem (CID 139536714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).