3-(2-hydroxyethyl)benzotriazole-5-carbonitrile

C9H8N4O — CID 131420579

IUPAC3-(2-hydroxyethyl)benzotriazole-5-carbonitrile
SMILESN#Cc1ccc2nnn(CCO)c2c1
InChIInChI=1S/C9H8N4O/c10-6-7-1-2-8-9(5-7)13(3-4-14)12-11-8/h1-2,5,14H,3-4H2
InChIKeyXTYQJNHKZWCDIR-UHFFFAOYSA-N
MW188.19 g/mol
LogP0.30
Rot. Bonds2

About 3-(2-hydroxyethyl)benzotriazole-5-carbonitrile

3-(2-hydroxyethyl)benzotriazole-5-carbonitrile (PubChem CID 131420579) has the molecular formula C9H8N4O and a molecular weight of 188.19 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)benzotriazole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-hydroxyethyl)benzotriazole-5-carbonitrile
PubChem CID131420579
Molecular FormulaC9H8N4O
Molecular Weight188.19 g/mol
Exact Mass188.07
IUPAC Name3-(2-hydroxyethyl)benzotriazole-5-carbonitrile
SMILESN#Cc1ccc2nnn(CCO)c2c1
InChIInChI=1S/C9H8N4O/c10-6-7-1-2-8-9(5-7)13(3-4-14)12-11-8/h1-2,5,14H,3-4H2
InChIKeyXTYQJNHKZWCDIR-UHFFFAOYSA-N
XLogP0.30
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-prop-2-enylbenzotriazole-5-carbonitrile
CID 134298460
2-(5,6-dichlorobenzotriazol-1-yl)ethanol
CID 82147134
1-(2-hydroxyethyl)benzotriazol-5-ol
CID 83524240
3-butan-2-ylbenzotriazole-5-carbonitrile
CID 134239510
3-(4-hydroxybutyl)benzimidazole-5-carbonitrile
CID 58655947
1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carbonitrile
CID 134239588
4-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile
CID 82147114
4-[(6-chlorobenzotriazol-1-yl)oxymethyl]benzonitrile
CID 7686868
3-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile
CID 82147092
2-[1-(2-amino-2-oxoethyl)-6-cyanobenzimidazol-2-yl]sulfanylacetic acid
CID 104714654
3-methyl-2-(trifluoromethyl)benzimidazole-5-carbonitrile
CID 68973116
1-acetylbenzotriazole-5-carbonitrile
CID 134298701

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)benzotriazole-5-carbonitrile?
The IUPAC name of 3-(2-hydroxyethyl)benzotriazole-5-carbonitrile (CID 131420579) is 3-(2-hydroxyethyl)benzotriazole-5-carbonitrile.
What is the SMILES notation for 3-(2-hydroxyethyl)benzotriazole-5-carbonitrile?
The canonical SMILES for 3-(2-hydroxyethyl)benzotriazole-5-carbonitrile is N#Cc1ccc2nnn(CCO)c2c1.
What is the InChIKey of 3-(2-hydroxyethyl)benzotriazole-5-carbonitrile?
The InChIKey is XTYQJNHKZWCDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O/c10-6-7-1-2-8-9(5-7)13(3-4-14)12-11-8/h1-2,5,14H,3-4H2.
What are the key properties of 3-(2-hydroxyethyl)benzotriazole-5-carbonitrile?
3-(2-hydroxyethyl)benzotriazole-5-carbonitrile has a molecular weight of 188.19 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)benzotriazole-5-carbonitrile is sourced from PubChem (CID 131420579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).