4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzonitrile

C12H12N6O2 — CID 80683190

IUPAC4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzonitrile
SMILESCn1cnc(CCNc2ccc(C#N)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H12N6O2/c1-17-8-15-12(16-17)4-5-14-10-3-2-9(7-13)11(6-10)18(19)20/h2-3,6,8,14H,4-5H2,1H3
InChIKeyWIDNTSZNCOVSBO-UHFFFAOYSA-N
MW272.27 g/mol
LogP1.25
Rot. Bonds5

About 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzonitrile

4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzonitrile (PubChem CID 80683190) has the molecular formula C12H12N6O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzonitrile
PubChem CID80683190
Molecular FormulaC12H12N6O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Name4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzonitrile
SMILESCn1cnc(CCNc2ccc(C#N)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H12N6O2/c1-17-8-15-12(16-17)4-5-14-10-3-2-9(7-13)11(6-10)18(19)20/h2-3,6,8,14H,4-5H2,1H3
InChIKeyWIDNTSZNCOVSBO-UHFFFAOYSA-N
XLogP1.25
TPSA109.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 51.25
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

4-[2-(1-methylpyrazol-3-yl)ethylamino]-2-nitrobenzonitrile
CID 106105147
5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-nitrobenzonitrile
CID 104844266
5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzoic acid
CID 80685846
1-N-ethyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine
CID 80841936
4,5-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline
CID 80688696
6-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitropyridin-2-amine
CID 81138577
2-nitro-4-(pent-4-ynylamino)benzonitrile
CID 106222296
4-methoxy-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile
CID 81306204
5-[2-(1-methylimidazol-2-yl)ethylamino]-2-nitrobenzonitrile
CID 115500211
2-nitro-4-(4,4,4-trifluorobutylamino)benzonitrile
CID 115519692
5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile
CID 113381723
2-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide
CID 80680984

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzonitrile?
The IUPAC name of 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzonitrile (CID 80683190) is 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzonitrile.
What is the SMILES notation for 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzonitrile?
The canonical SMILES for 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzonitrile is Cn1cnc(CCNc2ccc(C#N)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzonitrile?
The InChIKey is WIDNTSZNCOVSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O2/c1-17-8-15-12(16-17)4-5-14-10-3-2-9(7-13)11(6-10)18(19)20/h2-3,6,8,14H,4-5H2,1H3.
What are the key properties of 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzonitrile?
4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzonitrile has a molecular weight of 272.27 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzonitrile is sourced from PubChem (CID 80683190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).