4-(4-amino-5-propan-2-yltriazol-1-yl)-3-nitrobenzonitrile

C12H12N6O2 — CID 79507456

IUPAC4-(4-amino-5-propan-2-yltriazol-1-yl)-3-nitrobenzonitrile
SMILESCC(C)c1c(N)nnn1-c1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N6O2/c1-7(2)11-12(14)15-16-17(11)9-4-3-8(6-13)5-10(9)18(19)20/h3-5,7H,14H2,1-2H3
InChIKeyYYIHTMOFBRRDKD-UHFFFAOYSA-N
MW272.27 g/mol
LogP1.75
Rot. Bonds3

About 4-(4-amino-5-propan-2-yltriazol-1-yl)-3-nitrobenzonitrile

4-(4-amino-5-propan-2-yltriazol-1-yl)-3-nitrobenzonitrile (PubChem CID 79507456) has the molecular formula C12H12N6O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is 4-(4-amino-5-propan-2-yltriazol-1-yl)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(4-amino-5-propan-2-yltriazol-1-yl)-3-nitrobenzonitrile
PubChem CID79507456
Molecular FormulaC12H12N6O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Name4-(4-amino-5-propan-2-yltriazol-1-yl)-3-nitrobenzonitrile
SMILESCC(C)c1c(N)nnn1-c1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N6O2/c1-7(2)11-12(14)15-16-17(11)9-4-3-8(6-13)5-10(9)18(19)20/h3-5,7H,14H2,1-2H3
InChIKeyYYIHTMOFBRRDKD-UHFFFAOYSA-N
XLogP1.75
TPSA123.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 51.75
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-(4-bromo-2-nitrophenyl)-5-propan-2-yltriazol-4-amine
CID 79509041
4-(4-amino-5-propyltriazol-1-yl)-3-nitrobenzonitrile
CID 79509056
1-(2-methyl-6-nitrophenyl)-5-propan-2-yltriazol-4-amine
CID 79508400
3-nitro-4-[4-[(propan-2-ylamino)methyl]triazol-1-yl]benzonitrile
CID 79027180
4-amino-3-nitrobenzonitrile
CID 595901
1-(4-methyl-2-nitrophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43381154
4-[4-(3-aminopropyl)triazol-1-yl]-3-nitrobenzonitrile
CID 106220576
3-amino-4-nitrobenzonitrile
CID 11491982
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzonitrile
CID 40560292
1-(2,5-dimethylphenyl)-5-propan-2-yltriazol-4-amine
CID 79500843
2-(4-cyano-2-nitrophenoxy)propanamide
CID 47449451
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245651

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-5-propan-2-yltriazol-1-yl)-3-nitrobenzonitrile?
The IUPAC name of 4-(4-amino-5-propan-2-yltriazol-1-yl)-3-nitrobenzonitrile (CID 79507456) is 4-(4-amino-5-propan-2-yltriazol-1-yl)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(4-amino-5-propan-2-yltriazol-1-yl)-3-nitrobenzonitrile?
The canonical SMILES for 4-(4-amino-5-propan-2-yltriazol-1-yl)-3-nitrobenzonitrile is CC(C)c1c(N)nnn1-c1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-amino-5-propan-2-yltriazol-1-yl)-3-nitrobenzonitrile?
The InChIKey is YYIHTMOFBRRDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O2/c1-7(2)11-12(14)15-16-17(11)9-4-3-8(6-13)5-10(9)18(19)20/h3-5,7H,14H2,1-2H3.
What are the key properties of 4-(4-amino-5-propan-2-yltriazol-1-yl)-3-nitrobenzonitrile?
4-(4-amino-5-propan-2-yltriazol-1-yl)-3-nitrobenzonitrile has a molecular weight of 272.27 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-5-propan-2-yltriazol-1-yl)-3-nitrobenzonitrile is sourced from PubChem (CID 79507456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).