1-(4-methoxy-3-nitrophenyl)-5-propan-2-yltriazole-4-carbonitrile

C13H13N5O3 — CID 82197397

IUPAC1-(4-methoxy-3-nitrophenyl)-5-propan-2-yltriazole-4-carbonitrile
SMILESCOc1ccc(-n2nnc(C#N)c2C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13N5O3/c1-8(2)13-10(7-14)15-16-17(13)9-4-5-12(21-3)11(6-9)18(19)20/h4-6,8H,1-3H3
InChIKeyNZWLMBWRXFBTKS-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.18
Rot. Bonds4

About 1-(4-methoxy-3-nitrophenyl)-5-propan-2-yltriazole-4-carbonitrile

1-(4-methoxy-3-nitrophenyl)-5-propan-2-yltriazole-4-carbonitrile (PubChem CID 82197397) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is 1-(4-methoxy-3-nitrophenyl)-5-propan-2-yltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-methoxy-3-nitrophenyl)-5-propan-2-yltriazole-4-carbonitrile
PubChem CID82197397
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC Name1-(4-methoxy-3-nitrophenyl)-5-propan-2-yltriazole-4-carbonitrile
SMILESCOc1ccc(-n2nnc(C#N)c2C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13N5O3/c1-8(2)13-10(7-14)15-16-17(13)9-4-5-12(21-3)11(6-9)18(19)20/h4-6,8H,1-3H3
InChIKeyNZWLMBWRXFBTKS-UHFFFAOYSA-N
XLogP2.18
TPSA106.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.18
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
5-cyclopropyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carbonitrile
CID 82197402
1-(2-methoxy-5-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile
CID 82200655
[1-(4-methoxy-3-nitrophenyl)-5-(2-methylpropyl)triazol-4-yl]methanamine
CID 82197419
[5-ethyl-1-(4-methoxy-3-nitrophenyl)triazol-4-yl]methanol
CID 82197388
1-(4-methoxy-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde
CID 82197393
5-ethyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carboxylic acid
CID 82200978
1-(4-methoxy-3-nitrophenyl)pyrrole-2,5-dione
CID 3299565
5-propan-2-yl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile
CID 82199585
3-[1-(4-methoxy-3-nitrophenyl)tetrazol-5-yl]aniline
CID 94971699
4-(4-methoxy-3-nitrophenoxy)pyridine-2-carbonitrile
CID 103201670
propyl 3-(4-cyano-5-propan-2-yltriazol-1-yl)benzoate
CID 82200518

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-nitrophenyl)-5-propan-2-yltriazole-4-carbonitrile?
The IUPAC name of 1-(4-methoxy-3-nitrophenyl)-5-propan-2-yltriazole-4-carbonitrile (CID 82197397) is 1-(4-methoxy-3-nitrophenyl)-5-propan-2-yltriazole-4-carbonitrile.
What is the SMILES notation for 1-(4-methoxy-3-nitrophenyl)-5-propan-2-yltriazole-4-carbonitrile?
The canonical SMILES for 1-(4-methoxy-3-nitrophenyl)-5-propan-2-yltriazole-4-carbonitrile is COc1ccc(-n2nnc(C#N)c2C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methoxy-3-nitrophenyl)-5-propan-2-yltriazole-4-carbonitrile?
The InChIKey is NZWLMBWRXFBTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3/c1-8(2)13-10(7-14)15-16-17(13)9-4-5-12(21-3)11(6-9)18(19)20/h4-6,8H,1-3H3.
What are the key properties of 1-(4-methoxy-3-nitrophenyl)-5-propan-2-yltriazole-4-carbonitrile?
1-(4-methoxy-3-nitrophenyl)-5-propan-2-yltriazole-4-carbonitrile has a molecular weight of 287.28 g/mol, XLogP of 2.18, 4 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-propan-2-yltriazole-4-carbonitrile is sourced from PubChem (CID 82197397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).