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

C16H13N5O — CID 155511705

IUPAC3-[6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol
SMILESCn1nccc1-c1ccc2nnn(-c3cccc(O)c3)c2c1
InChIInChI=1S/C16H13N5O/c1-20-15(7-8-17-20)11-5-6-14-16(9-11)21(19-18-14)12-3-2-4-13(22)10-12/h2-10,22H,1H3
InChIKeyBXEKXFHKCROTOF-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.53
Rot. Bonds2

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

3-[6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol (PubChem CID 155511705) has the molecular formula C16H13N5O and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-[6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol.

Molecular Properties

Compound Name3-[6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol
PubChem CID155511705
Molecular FormulaC16H13N5O
Molecular Weight291.31 g/mol
Exact Mass291.11
IUPAC Name3-[6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol
SMILESCn1nccc1-c1ccc2nnn(-c3cccc(O)c3)c2c1
InChIInChI=1S/C16H13N5O/c1-20-15(7-8-17-20)11-5-6-14-16(9-11)21(19-18-14)12-3-2-4-13(22)10-12/h2-10,22H,1H3
InChIKeyBXEKXFHKCROTOF-UHFFFAOYSA-N
XLogP2.53
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol?
The IUPAC name of 3-[6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol (CID 155511705) is 3-[6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol.
What is the SMILES notation for 3-[6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol?
The canonical SMILES for 3-[6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol is Cn1nccc1-c1ccc2nnn(-c3cccc(O)c3)c2c1.
What is the InChIKey of 3-[6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol?
The InChIKey is BXEKXFHKCROTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O/c1-20-15(7-8-17-20)11-5-6-14-16(9-11)21(19-18-14)12-3-2-4-13(22)10-12/h2-10,22H,1H3.
What are the key properties of 3-[6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol?
3-[6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol has a molecular weight of 291.31 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol is sourced from PubChem (CID 155511705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).