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

C16H12ClN5O — CID 155535856

IUPAC3-[4-chloro-6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol
SMILESCn1nccc1-c1cc(Cl)c2nnn(-c3cccc(O)c3)c2c1
InChIInChI=1S/C16H12ClN5O/c1-21-14(5-6-18-21)10-7-13(17)16-15(8-10)22(20-19-16)11-3-2-4-12(23)9-11/h2-9,23H,1H3
InChIKeyUUUVKHPJLRXDBM-UHFFFAOYSA-N
MW325.76 g/mol
LogP3.18
Rot. Bonds2

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

3-[4-chloro-6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol (PubChem CID 155535856) has the molecular formula C16H12ClN5O and a molecular weight of 325.76 g/mol. Its IUPAC name is 3-[4-chloro-6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol.

Molecular Properties

Compound Name3-[4-chloro-6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol
PubChem CID155535856
Molecular FormulaC16H12ClN5O
Molecular Weight325.76 g/mol
Exact Mass325.07
IUPAC Name3-[4-chloro-6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol
SMILESCn1nccc1-c1cc(Cl)c2nnn(-c3cccc(O)c3)c2c1
InChIInChI=1S/C16H12ClN5O/c1-21-14(5-6-18-21)10-7-13(17)16-15(8-10)22(20-19-16)11-3-2-4-12(23)9-11/h2-9,23H,1H3
InChIKeyUUUVKHPJLRXDBM-UHFFFAOYSA-N
XLogP3.18
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol?
The IUPAC name of 3-[4-chloro-6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol (CID 155535856) is 3-[4-chloro-6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol.
What is the SMILES notation for 3-[4-chloro-6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol?
The canonical SMILES for 3-[4-chloro-6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol is Cn1nccc1-c1cc(Cl)c2nnn(-c3cccc(O)c3)c2c1.
What is the InChIKey of 3-[4-chloro-6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol?
The InChIKey is UUUVKHPJLRXDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O/c1-21-14(5-6-18-21)10-7-13(17)16-15(8-10)22(20-19-16)11-3-2-4-12(23)9-11/h2-9,23H,1H3.
What are the key properties of 3-[4-chloro-6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol?
3-[4-chloro-6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol has a molecular weight of 325.76 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol is sourced from PubChem (CID 155535856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).