[5-(3-methoxy-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol

C11H12N4O4 — CID 104785218

IUPAC[5-(3-methoxy-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
SMILESCOc1cc(-c2nnc(CO)n2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O4/c1-14-10(6-16)12-13-11(14)7-3-4-8(15(17)18)9(5-7)19-2/h3-5,16H,6H2,1-2H3
InChIKeyFCGIDNVRVRVIAN-UHFFFAOYSA-N
MW264.24 g/mol
LogP0.89
Rot. Bonds4

About [5-(3-methoxy-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol

[5-(3-methoxy-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol (PubChem CID 104785218) has the molecular formula C11H12N4O4 and a molecular weight of 264.24 g/mol. Its IUPAC name is [5-(3-methoxy-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-(3-methoxy-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
PubChem CID104785218
Molecular FormulaC11H12N4O4
Molecular Weight264.24 g/mol
Exact Mass264.09
IUPAC Name[5-(3-methoxy-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
SMILESCOc1cc(-c2nnc(CO)n2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O4/c1-14-10(6-16)12-13-11(14)7-3-4-8(15(17)18)9(5-7)19-2/h3-5,16H,6H2,1-2H3
InChIKeyFCGIDNVRVRVIAN-UHFFFAOYSA-N
XLogP0.89
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 ≤ 50.89
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

[5-(4-chloro-2-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 113301756
[4-methyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593843
[4-ethyl-5-(4-methoxy-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944141
4-(2-methoxyethyl)-3-(3-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 104783587
[5-(2-chloro-6-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 113301772
[4-methyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]methanol
CID 113301758
2-(3-methoxy-4-nitrophenoxy)ethanol
CID 66759614
2-(3-methoxy-4-nitrophenyl)-1,3,4-thiadiazole
CID 175603855
[5-(2-fluoro-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 115396945
[4-ethyl-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol
CID 115396620
[5-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 82878332
3-(3-methoxy-4-nitrophenyl)-4-methyl-1,5-dihydro-1,2,4-triazin-6-one
CID 110187666

Frequently Asked Questions

What is the IUPAC name of [5-(3-methoxy-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-(3-methoxy-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol (CID 104785218) is [5-(3-methoxy-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-(3-methoxy-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-(3-methoxy-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol is COc1cc(-c2nnc(CO)n2C)ccc1[N+](=O)[O-].
What is the InChIKey of [5-(3-methoxy-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol?
The InChIKey is FCGIDNVRVRVIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4/c1-14-10(6-16)12-13-11(14)7-3-4-8(15(17)18)9(5-7)19-2/h3-5,16H,6H2,1-2H3.
What are the key properties of [5-(3-methoxy-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol?
[5-(3-methoxy-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol has a molecular weight of 264.24 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methoxy-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 104785218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).