4-(4-amino-5-propyltriazol-1-yl)-3-nitrobenzonitrile

C12H12N6O2 — CID 79509056

IUPAC4-(4-amino-5-propyltriazol-1-yl)-3-nitrobenzonitrile
SMILESCCCc1c(N)nnn1-c1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N6O2/c1-2-3-10-12(14)15-16-17(10)9-5-4-8(7-13)6-11(9)18(19)20/h4-6H,2-3,14H2,1H3
InChIKeyFBMRNHPPBTUAIG-UHFFFAOYSA-N
MW272.27 g/mol
LogP1.58
Rot. Bonds4

About 4-(4-amino-5-propyltriazol-1-yl)-3-nitrobenzonitrile

4-(4-amino-5-propyltriazol-1-yl)-3-nitrobenzonitrile (PubChem CID 79509056) has the molecular formula C12H12N6O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is 4-(4-amino-5-propyltriazol-1-yl)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(4-amino-5-propyltriazol-1-yl)-3-nitrobenzonitrile
PubChem CID79509056
Molecular FormulaC12H12N6O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Name4-(4-amino-5-propyltriazol-1-yl)-3-nitrobenzonitrile
SMILESCCCc1c(N)nnn1-c1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N6O2/c1-2-3-10-12(14)15-16-17(10)9-5-4-8(7-13)6-11(9)18(19)20/h4-6H,2-3,14H2,1H3
InChIKeyFBMRNHPPBTUAIG-UHFFFAOYSA-N
XLogP1.58
TPSA123.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 51.58
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-(2-nitrophenyl)-5-propyltriazol-4-amine
CID 79508399
4-(4-amino-5-propan-2-yltriazol-1-yl)-3-nitrobenzonitrile
CID 79507456
1-(3-methyl-4-nitrophenyl)-5-propyltriazol-4-amine
CID 79508306
1-(3-chloro-4-nitrophenyl)-5-propyltriazol-4-amine
CID 82866156
1-(2,4-difluoro-6-nitrophenyl)-5-propyltriazol-4-amine
CID 81313216
5-ethyl-1-(5-methyl-2-nitrophenyl)triazol-4-amine
CID 112557906
4-[4-(3-aminopropyl)triazol-1-yl]-3-nitrobenzonitrile
CID 106220576
5-ethyl-1-(2-fluoro-4-nitrophenyl)triazol-4-amine
CID 79508837
1-(2,4-difluorophenyl)-5-propyltriazol-4-amine
CID 79502072
1-(2-fluoro-4-methylphenyl)-5-propyltriazol-4-amine
CID 79502997
5-ethyl-1-(2-methyl-5-nitrophenyl)triazol-4-amine
CID 79507650
4-amino-3-nitrobenzonitrile
CID 595901

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-5-propyltriazol-1-yl)-3-nitrobenzonitrile?
The IUPAC name of 4-(4-amino-5-propyltriazol-1-yl)-3-nitrobenzonitrile (CID 79509056) is 4-(4-amino-5-propyltriazol-1-yl)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(4-amino-5-propyltriazol-1-yl)-3-nitrobenzonitrile?
The canonical SMILES for 4-(4-amino-5-propyltriazol-1-yl)-3-nitrobenzonitrile is CCCc1c(N)nnn1-c1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-amino-5-propyltriazol-1-yl)-3-nitrobenzonitrile?
The InChIKey is FBMRNHPPBTUAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O2/c1-2-3-10-12(14)15-16-17(10)9-5-4-8(7-13)6-11(9)18(19)20/h4-6H,2-3,14H2,1H3.
What are the key properties of 4-(4-amino-5-propyltriazol-1-yl)-3-nitrobenzonitrile?
4-(4-amino-5-propyltriazol-1-yl)-3-nitrobenzonitrile has a molecular weight of 272.27 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-5-propyltriazol-1-yl)-3-nitrobenzonitrile is sourced from PubChem (CID 79509056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).