3-[2-[4-(3,5-dimethylpyrazole-1-carbonyl)triazol-1-yl]-1-hydroxyethyl]benzonitrile

C17H16N6O2 — CID 122171994

IUPAC3-[2-[4-(3,5-dimethylpyrazole-1-carbonyl)triazol-1-yl]-1-hydroxyethyl]benzonitrile
SMILESCc1cc(C)n(C(=O)c2cn(CC(O)c3cccc(C#N)c3)nn2)n1
InChIInChI=1S/C17H16N6O2/c1-11-6-12(2)23(20-11)17(25)15-9-22(21-19-15)10-16(24)14-5-3-4-13(7-14)8-18/h3-7,9,16,24H,10H2,1-2H3
InChIKeyDMMOYECUGWDCDD-UHFFFAOYSA-N
MW336.36 g/mol
LogP1.39
Rot. Bonds4

About 3-[2-[4-(3,5-dimethylpyrazole-1-carbonyl)triazol-1-yl]-1-hydroxyethyl]benzonitrile

3-[2-[4-(3,5-dimethylpyrazole-1-carbonyl)triazol-1-yl]-1-hydroxyethyl]benzonitrile (PubChem CID 122171994) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 3-[2-[4-(3,5-dimethylpyrazole-1-carbonyl)triazol-1-yl]-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[4-(3,5-dimethylpyrazole-1-carbonyl)triazol-1-yl]-1-hydroxyethyl]benzonitrile
PubChem CID122171994
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC Name3-[2-[4-(3,5-dimethylpyrazole-1-carbonyl)triazol-1-yl]-1-hydroxyethyl]benzonitrile
SMILESCc1cc(C)n(C(=O)c2cn(CC(O)c3cccc(C#N)c3)nn2)n1
InChIInChI=1S/C17H16N6O2/c1-11-6-12(2)23(20-11)17(25)15-9-22(21-19-15)10-16(24)14-5-3-4-13(7-14)8-18/h3-7,9,16,24H,10H2,1-2H3
InChIKeyDMMOYECUGWDCDD-UHFFFAOYSA-N
XLogP1.39
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 1-[2-hydroxy-2-(3-methylphenyl)ethyl]triazole-4-carboxylate
CID 56771380
1-(3-methoxyphenyl)-2-(4-methyltriazol-1-yl)ethanol
CID 167807603
1-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]triazole-4-carbohydrazide
CID 96563684
2,2,2-trifluoro-1-[1-(2-hydroxy-2-phenylethyl)triazol-4-yl]ethanone
CID 62581782
3-[(1R)-1-hydroxypropyl]benzonitrile
CID 71419733
3-[(1R)-2-amino-1-hydroxyethyl]benzonitrile;hydrochloride
CID 91662955
[2-(3-cyanophenyl)-2-hydroxyethyl] 2,2-dimethylpropanoate
CID 101004424
methyl 1-[2-hydroxy-2-(2-methylphenyl)ethyl]triazole-4-carboxylate
CID 56771378
1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-N-(3-fluoro-2-methylphenyl)triazole-4-carboxamide
CID 95104650
1-[2-(4-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxylic acid
CID 56771392
1-[2-(4-bromophenyl)-2-hydroxyethyl]triazole-4-carboxylic acid
CID 112707642
ethyl 2-amino-3-(3-cyanophenyl)-3-hydroxypropanoate
CID 66206752

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3,5-dimethylpyrazole-1-carbonyl)triazol-1-yl]-1-hydroxyethyl]benzonitrile?
The IUPAC name of 3-[2-[4-(3,5-dimethylpyrazole-1-carbonyl)triazol-1-yl]-1-hydroxyethyl]benzonitrile (CID 122171994) is 3-[2-[4-(3,5-dimethylpyrazole-1-carbonyl)triazol-1-yl]-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 3-[2-[4-(3,5-dimethylpyrazole-1-carbonyl)triazol-1-yl]-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 3-[2-[4-(3,5-dimethylpyrazole-1-carbonyl)triazol-1-yl]-1-hydroxyethyl]benzonitrile is Cc1cc(C)n(C(=O)c2cn(CC(O)c3cccc(C#N)c3)nn2)n1.
What is the InChIKey of 3-[2-[4-(3,5-dimethylpyrazole-1-carbonyl)triazol-1-yl]-1-hydroxyethyl]benzonitrile?
The InChIKey is DMMOYECUGWDCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2/c1-11-6-12(2)23(20-11)17(25)15-9-22(21-19-15)10-16(24)14-5-3-4-13(7-14)8-18/h3-7,9,16,24H,10H2,1-2H3.
What are the key properties of 3-[2-[4-(3,5-dimethylpyrazole-1-carbonyl)triazol-1-yl]-1-hydroxyethyl]benzonitrile?
3-[2-[4-(3,5-dimethylpyrazole-1-carbonyl)triazol-1-yl]-1-hydroxyethyl]benzonitrile has a molecular weight of 336.36 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3,5-dimethylpyrazole-1-carbonyl)triazol-1-yl]-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 122171994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).