[1-(2-methoxy-5-nitrophenyl)-5-methyltriazol-4-yl]methanol

C11H12N4O4 — CID 82197517

IUPAC[1-(2-methoxy-5-nitrophenyl)-5-methyltriazol-4-yl]methanol
SMILESCOc1ccc([N+](=O)[O-])cc1-n1nnc(CO)c1C
InChIInChI=1S/C11H12N4O4/c1-7-9(6-16)12-13-14(7)10-5-8(15(17)18)3-4-11(10)19-2/h3-5,16H,6H2,1-2H3
InChIKeyQGTLJYWSFZPNER-UHFFFAOYSA-N
MW264.24 g/mol
LogP0.98
Rot. Bonds4

About [1-(2-methoxy-5-nitrophenyl)-5-methyltriazol-4-yl]methanol

[1-(2-methoxy-5-nitrophenyl)-5-methyltriazol-4-yl]methanol (PubChem CID 82197517) has the molecular formula C11H12N4O4 and a molecular weight of 264.24 g/mol. Its IUPAC name is [1-(2-methoxy-5-nitrophenyl)-5-methyltriazol-4-yl]methanol.

Molecular Properties

Compound Name[1-(2-methoxy-5-nitrophenyl)-5-methyltriazol-4-yl]methanol
PubChem CID82197517
Molecular FormulaC11H12N4O4
Molecular Weight264.24 g/mol
Exact Mass264.09
IUPAC Name[1-(2-methoxy-5-nitrophenyl)-5-methyltriazol-4-yl]methanol
SMILESCOc1ccc([N+](=O)[O-])cc1-n1nnc(CO)c1C
InChIInChI=1S/C11H12N4O4/c1-7-9(6-16)12-13-14(7)10-5-8(15(17)18)3-4-11(10)19-2/h3-5,16H,6H2,1-2H3
InChIKeyQGTLJYWSFZPNER-UHFFFAOYSA-N
XLogP0.98
TPSA103.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.98
H-Bond Donors ≤ 51
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

[1-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)triazol-4-yl]methanamine
CID 94937935
5-ethyl-1-(2-methoxy-5-nitrophenyl)triazol-4-amine
CID 79508505
5-ethyl-1-(2-methoxy-5-nitrophenyl)triazole-4-carboxylic acid
CID 43381116
[1-(2-methoxy-5-nitrophenyl)-3,5-dimethylpyrazol-4-yl]methanamine
CID 84760269
3-[1-(2-methoxy-5-nitrophenyl)tetrazol-5-yl]aniline
CID 94971700
[5-ethyl-1-(4-methoxy-3-nitrophenyl)triazol-4-yl]methanol
CID 82197388
3-(2-methoxy-5-nitrophenyl)prop-2-yn-1-ol
CID 169485541
[5-(methoxymethyl)-1-(3-nitrophenyl)triazol-4-yl]methanol
CID 82200083
2-(2-methoxy-5-nitrophenyl)-5-methyl-1H-pyrazol-3-one
CID 56602417
1-(2-methoxy-5-nitrophenyl)-3-methylpyrazole-4-carbaldehyde
CID 84617567
[5-(2-methoxy-4-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol
CID 62111459
4-(2-methoxy-5-nitrophenyl)piperazine-1-carboxylic acid
CID 90110418

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-5-nitrophenyl)-5-methyltriazol-4-yl]methanol?
The IUPAC name of [1-(2-methoxy-5-nitrophenyl)-5-methyltriazol-4-yl]methanol (CID 82197517) is [1-(2-methoxy-5-nitrophenyl)-5-methyltriazol-4-yl]methanol.
What is the SMILES notation for [1-(2-methoxy-5-nitrophenyl)-5-methyltriazol-4-yl]methanol?
The canonical SMILES for [1-(2-methoxy-5-nitrophenyl)-5-methyltriazol-4-yl]methanol is COc1ccc([N+](=O)[O-])cc1-n1nnc(CO)c1C.
What is the InChIKey of [1-(2-methoxy-5-nitrophenyl)-5-methyltriazol-4-yl]methanol?
The InChIKey is QGTLJYWSFZPNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4/c1-7-9(6-16)12-13-14(7)10-5-8(15(17)18)3-4-11(10)19-2/h3-5,16H,6H2,1-2H3.
What are the key properties of [1-(2-methoxy-5-nitrophenyl)-5-methyltriazol-4-yl]methanol?
[1-(2-methoxy-5-nitrophenyl)-5-methyltriazol-4-yl]methanol has a molecular weight of 264.24 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxy-5-nitrophenyl)-5-methyltriazol-4-yl]methanol is sourced from PubChem (CID 82197517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).