2-[4-[(4-methyl-2-nitroanilino)methyl]triazol-1-yl]ethanol

C12H15N5O3 — CID 66270561

IUPAC2-[4-[(4-methyl-2-nitroanilino)methyl]triazol-1-yl]ethanol
SMILESCc1ccc(NCc2cn(CCO)nn2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N5O3/c1-9-2-3-11(12(6-9)17(19)20)13-7-10-8-16(4-5-18)15-14-10/h2-3,6,8,13,18H,4-5,7H2,1H3
InChIKeyHRIBSNDEUGPOBM-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.10
Rot. Bonds6

About 2-[4-[(4-methyl-2-nitroanilino)methyl]triazol-1-yl]ethanol

2-[4-[(4-methyl-2-nitroanilino)methyl]triazol-1-yl]ethanol (PubChem CID 66270561) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-[4-[(4-methyl-2-nitroanilino)methyl]triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(4-methyl-2-nitroanilino)methyl]triazol-1-yl]ethanol
PubChem CID66270561
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name2-[4-[(4-methyl-2-nitroanilino)methyl]triazol-1-yl]ethanol
SMILESCc1ccc(NCc2cn(CCO)nn2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N5O3/c1-9-2-3-11(12(6-9)17(19)20)13-7-10-8-16(4-5-18)15-14-10/h2-3,6,8,13,18H,4-5,7H2,1H3
InChIKeyHRIBSNDEUGPOBM-UHFFFAOYSA-N
XLogP1.10
TPSA106.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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
2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-5-nitrobenzonitrile
CID 66268672
2-[4-[(2-methoxy-5-methylanilino)methyl]triazol-1-yl]ethanol
CID 66269585
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
4-fluoro-N-[(1-methyltriazol-4-yl)methyl]-2-nitroaniline
CID 55113981
3-[4-[(2-fluoro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol
CID 66270650
3-[4-[(2-fluoro-5-methylanilino)methyl]triazol-1-yl]propan-1-ol
CID 66270055
3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-2,6-dimethylphenol
CID 66268480
4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline
CID 62845590
2,2-dimethyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 81411428
3-[4-[(3-chloro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol
CID 82863110

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methyl-2-nitroanilino)methyl]triazol-1-yl]ethanol?
The IUPAC name of 2-[4-[(4-methyl-2-nitroanilino)methyl]triazol-1-yl]ethanol (CID 66270561) is 2-[4-[(4-methyl-2-nitroanilino)methyl]triazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(4-methyl-2-nitroanilino)methyl]triazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[(4-methyl-2-nitroanilino)methyl]triazol-1-yl]ethanol is Cc1ccc(NCc2cn(CCO)nn2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-[(4-methyl-2-nitroanilino)methyl]triazol-1-yl]ethanol?
The InChIKey is HRIBSNDEUGPOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-9-2-3-11(12(6-9)17(19)20)13-7-10-8-16(4-5-18)15-14-10/h2-3,6,8,13,18H,4-5,7H2,1H3.
What are the key properties of 2-[4-[(4-methyl-2-nitroanilino)methyl]triazol-1-yl]ethanol?
2-[4-[(4-methyl-2-nitroanilino)methyl]triazol-1-yl]ethanol has a molecular weight of 277.28 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methyl-2-nitroanilino)methyl]triazol-1-yl]ethanol is sourced from PubChem (CID 66270561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).