1-(4-methoxy-3-nitrophenyl)-5-methyltriazole-4-carbonitrile

C11H9N5O3 — CID 82197386

IUPAC1-(4-methoxy-3-nitrophenyl)-5-methyltriazole-4-carbonitrile
SMILESCOc1ccc(-n2nnc(C#N)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9N5O3/c1-7-9(6-12)13-14-15(7)8-3-4-11(19-2)10(5-8)16(17)18/h3-5H,1-2H3
InChIKeyLIMARTNAAXMSGL-UHFFFAOYSA-N
MW259.23 g/mol
LogP1.36
Rot. Bonds3

About 1-(4-methoxy-3-nitrophenyl)-5-methyltriazole-4-carbonitrile

1-(4-methoxy-3-nitrophenyl)-5-methyltriazole-4-carbonitrile (PubChem CID 82197386) has the molecular formula C11H9N5O3 and a molecular weight of 259.23 g/mol. Its IUPAC name is 1-(4-methoxy-3-nitrophenyl)-5-methyltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-methoxy-3-nitrophenyl)-5-methyltriazole-4-carbonitrile
PubChem CID82197386
Molecular FormulaC11H9N5O3
Molecular Weight259.23 g/mol
Exact Mass259.07
IUPAC Name1-(4-methoxy-3-nitrophenyl)-5-methyltriazole-4-carbonitrile
SMILESCOc1ccc(-n2nnc(C#N)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9N5O3/c1-7-9(6-12)13-14-15(7)8-3-4-11(19-2)10(5-8)16(17)18/h3-5H,1-2H3
InChIKeyLIMARTNAAXMSGL-UHFFFAOYSA-N
XLogP1.36
TPSA106.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 51.36
H-Bond Donors ≤ 50
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-(4-methoxy-3-nitrophenyl)-5-propan-2-yltriazole-4-carbonitrile
CID 82197397
5-cyclopropyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carbonitrile
CID 82197402
[5-ethyl-1-(4-methoxy-3-nitrophenyl)triazol-4-yl]methanol
CID 82197388
5-ethyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carboxylic acid
CID 82200978
1-(4-methoxy-3-nitrophenyl)-5-methylpyrazole-4-carboxylic acid
CID 82361102
1-(4-methoxy-3-nitrophenyl)pyrrole-2,5-dione
CID 3299565
1-(4-methoxy-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde
CID 82197393
[1-(4-methoxy-3-nitrophenyl)-5-(2-methylpropyl)triazol-4-yl]methanamine
CID 82197419
3-[1-(4-methoxy-3-nitrophenyl)tetrazol-5-yl]aniline
CID 94971699
1-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile
CID 82199546
5-methyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid
CID 43381114
2-(3,4-dimethoxyphenyl)-5-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]-1,3,4-oxadiazole
CID 155809315

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-nitrophenyl)-5-methyltriazole-4-carbonitrile?
The IUPAC name of 1-(4-methoxy-3-nitrophenyl)-5-methyltriazole-4-carbonitrile (CID 82197386) is 1-(4-methoxy-3-nitrophenyl)-5-methyltriazole-4-carbonitrile.
What is the SMILES notation for 1-(4-methoxy-3-nitrophenyl)-5-methyltriazole-4-carbonitrile?
The canonical SMILES for 1-(4-methoxy-3-nitrophenyl)-5-methyltriazole-4-carbonitrile is COc1ccc(-n2nnc(C#N)c2C)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methoxy-3-nitrophenyl)-5-methyltriazole-4-carbonitrile?
The InChIKey is LIMARTNAAXMSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O3/c1-7-9(6-12)13-14-15(7)8-3-4-11(19-2)10(5-8)16(17)18/h3-5H,1-2H3.
What are the key properties of 1-(4-methoxy-3-nitrophenyl)-5-methyltriazole-4-carbonitrile?
1-(4-methoxy-3-nitrophenyl)-5-methyltriazole-4-carbonitrile has a molecular weight of 259.23 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-nitrophenyl)-5-methyltriazole-4-carbonitrile is sourced from PubChem (CID 82197386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).