5-cyclopropyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carbonitrile

C13H11N5O3 — CID 82197402

IUPAC5-cyclopropyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carbonitrile
SMILESCOc1ccc(-n2nnc(C#N)c2C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11N5O3/c1-21-12-5-4-9(6-11(12)18(19)20)17-13(8-2-3-8)10(7-14)15-16-17/h4-6,8H,2-3H2,1H3
InChIKeySLOYLNQYQYIXNS-UHFFFAOYSA-N
MW285.26 g/mol
LogP1.93
Rot. Bonds4

About 5-cyclopropyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carbonitrile

5-cyclopropyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carbonitrile (PubChem CID 82197402) has the molecular formula C13H11N5O3 and a molecular weight of 285.26 g/mol. Its IUPAC name is 5-cyclopropyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-cyclopropyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carbonitrile
PubChem CID82197402
Molecular FormulaC13H11N5O3
Molecular Weight285.26 g/mol
Exact Mass285.09
IUPAC Name5-cyclopropyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carbonitrile
SMILESCOc1ccc(-n2nnc(C#N)c2C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11N5O3/c1-21-12-5-4-9(6-11(12)18(19)20)17-13(8-2-3-8)10(7-14)15-16-17/h4-6,8H,2-3H2,1H3
InChIKeySLOYLNQYQYIXNS-UHFFFAOYSA-N
XLogP1.93
TPSA106.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 51.93
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-methyltriazole-4-carbonitrile
CID 82197386
1-(4-methoxy-3-nitrophenyl)-5-propan-2-yltriazole-4-carbonitrile
CID 82197397
1-(3-chloro-4-methoxyphenyl)-5-cyclobutyltriazole-4-carbonitrile
CID 82196675
[5-ethyl-1-(4-methoxy-3-nitrophenyl)triazol-4-yl]methanol
CID 82197388
[1-(4-methoxy-3-nitrophenyl)-5-(2-methylpropyl)triazol-4-yl]methanamine
CID 82197419
5-ethyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carboxylic acid
CID 82200978
1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carbonitrile
CID 82042476
1-(4-butylphenyl)-5-cyclopropyltriazole-4-carbonitrile
CID 82195929
1-(4-methoxy-3-nitrophenyl)pyrrole-2,5-dione
CID 3299565
[1-(4-chloro-3-nitrophenyl)-5-cyclopropyltriazol-4-yl]methanamine
CID 82197772
1-(4-methoxy-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde
CID 82197393
5-cyclobutyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile
CID 82199601

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carbonitrile?
The IUPAC name of 5-cyclopropyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carbonitrile (CID 82197402) is 5-cyclopropyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-cyclopropyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carbonitrile?
The canonical SMILES for 5-cyclopropyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carbonitrile is COc1ccc(-n2nnc(C#N)c2C2CC2)cc1[N+](=O)[O-].
What is the InChIKey of 5-cyclopropyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carbonitrile?
The InChIKey is SLOYLNQYQYIXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3/c1-21-12-5-4-9(6-11(12)18(19)20)17-13(8-2-3-8)10(7-14)15-16-17/h4-6,8H,2-3H2,1H3.
What are the key properties of 5-cyclopropyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carbonitrile?
5-cyclopropyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carbonitrile has a molecular weight of 285.26 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carbonitrile is sourced from PubChem (CID 82197402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).