3-[4-(benzylamino)-6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol

C23H20N6O — CID 155539753

IUPAC3-[4-(benzylamino)-6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol
SMILESCn1nccc1-c1cc(NCc2ccccc2)c2nnn(-c3cccc(O)c3)c2c1
InChIInChI=1S/C23H20N6O/c1-28-21(10-11-25-28)17-12-20(24-15-16-6-3-2-4-7-16)23-22(13-17)29(27-26-23)18-8-5-9-19(30)14-18/h2-14,24,30H,15H2,1H3
InChIKeyXWUBALPEECWQOO-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.14
Rot. Bonds5

About 3-[4-(benzylamino)-6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol

3-[4-(benzylamino)-6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol (PubChem CID 155539753) has the molecular formula C23H20N6O and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-[4-(benzylamino)-6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol.

Molecular Properties

Compound Name3-[4-(benzylamino)-6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol
PubChem CID155539753
Molecular FormulaC23H20N6O
Molecular Weight396.45 g/mol
Exact Mass396.17
IUPAC Name3-[4-(benzylamino)-6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol
SMILESCn1nccc1-c1cc(NCc2ccccc2)c2nnn(-c3cccc(O)c3)c2c1
InChIInChI=1S/C23H20N6O/c1-28-21(10-11-25-28)17-12-20(24-15-16-6-3-2-4-7-16)23-22(13-17)29(27-26-23)18-8-5-9-19(30)14-18/h2-14,24,30H,15H2,1H3
InChIKeyXWUBALPEECWQOO-UHFFFAOYSA-N
XLogP4.14
TPSA80.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzylamino)-6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol?
The IUPAC name of 3-[4-(benzylamino)-6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol (CID 155539753) is 3-[4-(benzylamino)-6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol.
What is the SMILES notation for 3-[4-(benzylamino)-6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol?
The canonical SMILES for 3-[4-(benzylamino)-6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol is Cn1nccc1-c1cc(NCc2ccccc2)c2nnn(-c3cccc(O)c3)c2c1.
What is the InChIKey of 3-[4-(benzylamino)-6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol?
The InChIKey is XWUBALPEECWQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O/c1-28-21(10-11-25-28)17-12-20(24-15-16-6-3-2-4-7-16)23-22(13-17)29(27-26-23)18-8-5-9-19(30)14-18/h2-14,24,30H,15H2,1H3.
What are the key properties of 3-[4-(benzylamino)-6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol?
3-[4-(benzylamino)-6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol has a molecular weight of 396.45 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzylamino)-6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol is sourced from PubChem (CID 155539753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).