2-[5-[(2,6-dimethylpiperidin-1-yl)amino]-4-phenyl-1,2,4-triazol-3-yl]phenol

C21H25N5O — CID 3068027

IUPAC2-[5-[(2,6-dimethylpiperidin-1-yl)amino]-4-phenyl-1,2,4-triazol-3-yl]phenol
SMILESCC1CCCC(C)N1Nc1nnc(-c2ccccc2O)n1-c1ccccc1
InChIInChI=1S/C21H25N5O/c1-15-9-8-10-16(2)26(15)24-21-23-22-20(18-13-6-7-14-19(18)27)25(21)17-11-4-3-5-12-17/h3-7,11-16,27H,8-10H2,1-2H3,(H,23,24)
InChIKeyBQKPGMYKYDBCDT-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.23
Rot. Bonds4

About 2-[5-[(2,6-dimethylpiperidin-1-yl)amino]-4-phenyl-1,2,4-triazol-3-yl]phenol

2-[5-[(2,6-dimethylpiperidin-1-yl)amino]-4-phenyl-1,2,4-triazol-3-yl]phenol (PubChem CID 3068027) has the molecular formula C21H25N5O and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[5-[(2,6-dimethylpiperidin-1-yl)amino]-4-phenyl-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name2-[5-[(2,6-dimethylpiperidin-1-yl)amino]-4-phenyl-1,2,4-triazol-3-yl]phenol
PubChem CID3068027
Molecular FormulaC21H25N5O
Molecular Weight363.46 g/mol
Exact Mass363.21
IUPAC Name2-[5-[(2,6-dimethylpiperidin-1-yl)amino]-4-phenyl-1,2,4-triazol-3-yl]phenol
SMILESCC1CCCC(C)N1Nc1nnc(-c2ccccc2O)n1-c1ccccc1
InChIInChI=1S/C21H25N5O/c1-15-9-8-10-16(2)26(15)24-21-23-22-20(18-13-6-7-14-19(18)27)25(21)17-11-4-3-5-12-17/h3-7,11-16,27H,8-10H2,1-2H3,(H,23,24)
InChIKeyBQKPGMYKYDBCDT-UHFFFAOYSA-N
XLogP4.23
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2,6-dimethylpiperidin-1-yl)amino]-4-phenyl-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 2-[5-[(2,6-dimethylpiperidin-1-yl)amino]-4-phenyl-1,2,4-triazol-3-yl]phenol (CID 3068027) is 2-[5-[(2,6-dimethylpiperidin-1-yl)amino]-4-phenyl-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 2-[5-[(2,6-dimethylpiperidin-1-yl)amino]-4-phenyl-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 2-[5-[(2,6-dimethylpiperidin-1-yl)amino]-4-phenyl-1,2,4-triazol-3-yl]phenol is CC1CCCC(C)N1Nc1nnc(-c2ccccc2O)n1-c1ccccc1.
What is the InChIKey of 2-[5-[(2,6-dimethylpiperidin-1-yl)amino]-4-phenyl-1,2,4-triazol-3-yl]phenol?
The InChIKey is BQKPGMYKYDBCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-15-9-8-10-16(2)26(15)24-21-23-22-20(18-13-6-7-14-19(18)27)25(21)17-11-4-3-5-12-17/h3-7,11-16,27H,8-10H2,1-2H3,(H,23,24).
What are the key properties of 2-[5-[(2,6-dimethylpiperidin-1-yl)amino]-4-phenyl-1,2,4-triazol-3-yl]phenol?
2-[5-[(2,6-dimethylpiperidin-1-yl)amino]-4-phenyl-1,2,4-triazol-3-yl]phenol has a molecular weight of 363.46 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2,6-dimethylpiperidin-1-yl)amino]-4-phenyl-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 3068027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).