1-(3-hydroxyphenyl)-6-(2-methylpyrazol-3-yl)benzotriazole-4-carbonitrile

C17H12N6O — CID 155511330

IUPAC1-(3-hydroxyphenyl)-6-(2-methylpyrazol-3-yl)benzotriazole-4-carbonitrile
SMILESCn1nccc1-c1cc(C#N)c2nnn(-c3cccc(O)c3)c2c1
InChIInChI=1S/C17H12N6O/c1-22-15(5-6-19-22)11-7-12(10-18)17-16(8-11)23(21-20-17)13-3-2-4-14(24)9-13/h2-9,24H,1H3
InChIKeyKWAPWIWNWOEFEG-UHFFFAOYSA-N
MW316.32 g/mol
LogP2.40
Rot. Bonds2

About 1-(3-hydroxyphenyl)-6-(2-methylpyrazol-3-yl)benzotriazole-4-carbonitrile

1-(3-hydroxyphenyl)-6-(2-methylpyrazol-3-yl)benzotriazole-4-carbonitrile (PubChem CID 155511330) has the molecular formula C17H12N6O and a molecular weight of 316.32 g/mol. Its IUPAC name is 1-(3-hydroxyphenyl)-6-(2-methylpyrazol-3-yl)benzotriazole-4-carbonitrile.

Molecular Properties

Compound Name1-(3-hydroxyphenyl)-6-(2-methylpyrazol-3-yl)benzotriazole-4-carbonitrile
PubChem CID155511330
Molecular FormulaC17H12N6O
Molecular Weight316.32 g/mol
Exact Mass316.11
IUPAC Name1-(3-hydroxyphenyl)-6-(2-methylpyrazol-3-yl)benzotriazole-4-carbonitrile
SMILESCn1nccc1-c1cc(C#N)c2nnn(-c3cccc(O)c3)c2c1
InChIInChI=1S/C17H12N6O/c1-22-15(5-6-19-22)11-7-12(10-18)17-16(8-11)23(21-20-17)13-3-2-4-14(24)9-13/h2-9,24H,1H3
InChIKeyKWAPWIWNWOEFEG-UHFFFAOYSA-N
XLogP2.40
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxyphenyl)-6-(2-methylpyrazol-3-yl)benzotriazole-4-carbonitrile?
The IUPAC name of 1-(3-hydroxyphenyl)-6-(2-methylpyrazol-3-yl)benzotriazole-4-carbonitrile (CID 155511330) is 1-(3-hydroxyphenyl)-6-(2-methylpyrazol-3-yl)benzotriazole-4-carbonitrile.
What is the SMILES notation for 1-(3-hydroxyphenyl)-6-(2-methylpyrazol-3-yl)benzotriazole-4-carbonitrile?
The canonical SMILES for 1-(3-hydroxyphenyl)-6-(2-methylpyrazol-3-yl)benzotriazole-4-carbonitrile is Cn1nccc1-c1cc(C#N)c2nnn(-c3cccc(O)c3)c2c1.
What is the InChIKey of 1-(3-hydroxyphenyl)-6-(2-methylpyrazol-3-yl)benzotriazole-4-carbonitrile?
The InChIKey is KWAPWIWNWOEFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6O/c1-22-15(5-6-19-22)11-7-12(10-18)17-16(8-11)23(21-20-17)13-3-2-4-14(24)9-13/h2-9,24H,1H3.
What are the key properties of 1-(3-hydroxyphenyl)-6-(2-methylpyrazol-3-yl)benzotriazole-4-carbonitrile?
1-(3-hydroxyphenyl)-6-(2-methylpyrazol-3-yl)benzotriazole-4-carbonitrile has a molecular weight of 316.32 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxyphenyl)-6-(2-methylpyrazol-3-yl)benzotriazole-4-carbonitrile is sourced from PubChem (CID 155511330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).