2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-5-nitrobenzonitrile

C12H12N6O3 — CID 66268672

IUPAC2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCc1cn(CCO)nn1
InChIInChI=1S/C12H12N6O3/c13-6-9-5-11(18(20)21)1-2-12(9)14-7-10-8-17(3-4-19)16-15-10/h1-2,5,8,14,19H,3-4,7H2
InChIKeyJBMZGYVDWZTPLM-UHFFFAOYSA-N
MW288.27 g/mol
LogP0.66
Rot. Bonds6

About 2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-5-nitrobenzonitrile

2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-5-nitrobenzonitrile (PubChem CID 66268672) has the molecular formula C12H12N6O3 and a molecular weight of 288.27 g/mol. Its IUPAC name is 2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-5-nitrobenzonitrile
PubChem CID66268672
Molecular FormulaC12H12N6O3
Molecular Weight288.27 g/mol
Exact Mass288.10
IUPAC Name2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCc1cn(CCO)nn1
InChIInChI=1S/C12H12N6O3/c13-6-9-5-11(18(20)21)1-2-12(9)14-7-10-8-17(3-4-19)16-15-10/h1-2,5,8,14,19H,3-4,7H2
InChIKeyJBMZGYVDWZTPLM-UHFFFAOYSA-N
XLogP0.66
TPSA129.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(2-fluoro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol
CID 66270650
2-[4-[(4-methyl-2-nitroanilino)methyl]triazol-1-yl]ethanol
CID 66270561
2-[4-[(2-chloro-4-nitroanilino)methyl]triazol-1-yl]acetic acid
CID 115457867
2-[4-[(4-methoxy-2-nitroanilino)methyl]triazol-1-yl]ethanol
CID 66270181
3-[4-[(4-bromo-2-nitroanilino)methyl]triazol-1-yl]propan-1-ol
CID 66269125
4-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]benzonitrile
CID 66268640
5-nitro-2-(1,3-thiazol-4-ylmethylamino)benzonitrile
CID 55149859
2-[(2-methylpyrimidin-4-yl)methylamino]-5-nitrobenzonitrile
CID 47283353
2-[(3-methylimidazol-4-yl)methylamino]-5-nitrobenzonitrile
CID 66116638
2-[(3,4-dichlorophenyl)methylamino]-5-nitrobenzonitrile
CID 43742415
5-nitro-2-[(5-nitrofuran-2-yl)methylamino]benzonitrile
CID 43790290
5-[(2-cyano-4-nitroanilino)methyl]furan-3-carboxylic acid
CID 104608559

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-5-nitrobenzonitrile?
The IUPAC name of 2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-5-nitrobenzonitrile (CID 66268672) is 2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1NCc1cn(CCO)nn1.
What is the InChIKey of 2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-5-nitrobenzonitrile?
The InChIKey is JBMZGYVDWZTPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O3/c13-6-9-5-11(18(20)21)1-2-12(9)14-7-10-8-17(3-4-19)16-15-10/h1-2,5,8,14,19H,3-4,7H2.
What are the key properties of 2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-5-nitrobenzonitrile?
2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-5-nitrobenzonitrile has a molecular weight of 288.27 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-5-nitrobenzonitrile is sourced from PubChem (CID 66268672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).