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

C12H15N5O4 — CID 66270181

IUPAC2-[4-[(4-methoxy-2-nitroanilino)methyl]triazol-1-yl]ethanol
SMILESCOc1ccc(NCc2cn(CCO)nn2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N5O4/c1-21-10-2-3-11(12(6-10)17(19)20)13-7-9-8-16(4-5-18)15-14-9/h2-3,6,8,13,18H,4-5,7H2,1H3
InChIKeySXPWMEMGUQFFRV-UHFFFAOYSA-N
MW293.28 g/mol
LogP0.80
Rot. Bonds7

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

2-[4-[(4-methoxy-2-nitroanilino)methyl]triazol-1-yl]ethanol (PubChem CID 66270181) has the molecular formula C12H15N5O4 and a molecular weight of 293.28 g/mol. Its IUPAC name is 2-[4-[(4-methoxy-2-nitroanilino)methyl]triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(4-methoxy-2-nitroanilino)methyl]triazol-1-yl]ethanol
PubChem CID66270181
Molecular FormulaC12H15N5O4
Molecular Weight293.28 g/mol
Exact Mass293.11
IUPAC Name2-[4-[(4-methoxy-2-nitroanilino)methyl]triazol-1-yl]ethanol
SMILESCOc1ccc(NCc2cn(CCO)nn2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N5O4/c1-21-10-2-3-11(12(6-10)17(19)20)13-7-9-8-16(4-5-18)15-14-9/h2-3,6,8,13,18H,4-5,7H2,1H3
InChIKeySXPWMEMGUQFFRV-UHFFFAOYSA-N
XLogP0.80
TPSA115.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-methyl-2-nitroanilino)methyl]triazol-1-yl]ethanol
CID 66270561
3-[4-[(4-bromo-2-nitroanilino)methyl]triazol-1-yl]propan-1-ol
CID 66269125
4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82874278
2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-5-nitrobenzonitrile
CID 66268672
4-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-2-nitroaniline
CID 66400426
N-[(1-ethylpyrazol-4-yl)methyl]-4-methoxy-2-nitroaniline
CID 103569262
2-[(4-methoxy-2-nitroanilino)methyl]phenol
CID 43717858
2-[4-[(2-methoxy-5-methylanilino)methyl]triazol-1-yl]ethanol
CID 66269585
4-fluoro-N-[(1-methyltriazol-4-yl)methyl]-2-nitroaniline
CID 55113981
4-[(4-methoxy-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
CID 79524317
3-[4-[(2-fluoro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol
CID 66270650
1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 78954867

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methoxy-2-nitroanilino)methyl]triazol-1-yl]ethanol?
The IUPAC name of 2-[4-[(4-methoxy-2-nitroanilino)methyl]triazol-1-yl]ethanol (CID 66270181) is 2-[4-[(4-methoxy-2-nitroanilino)methyl]triazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(4-methoxy-2-nitroanilino)methyl]triazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[(4-methoxy-2-nitroanilino)methyl]triazol-1-yl]ethanol is COc1ccc(NCc2cn(CCO)nn2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-[(4-methoxy-2-nitroanilino)methyl]triazol-1-yl]ethanol?
The InChIKey is SXPWMEMGUQFFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O4/c1-21-10-2-3-11(12(6-10)17(19)20)13-7-9-8-16(4-5-18)15-14-9/h2-3,6,8,13,18H,4-5,7H2,1H3.
What are the key properties of 2-[4-[(4-methoxy-2-nitroanilino)methyl]triazol-1-yl]ethanol?
2-[4-[(4-methoxy-2-nitroanilino)methyl]triazol-1-yl]ethanol has a molecular weight of 293.28 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methoxy-2-nitroanilino)methyl]triazol-1-yl]ethanol is sourced from PubChem (CID 66270181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).