5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-nitrobenzonitrile

C11H10N6O2 — CID 104844266

IUPAC5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-nitrobenzonitrile
SMILESCn1cnc(CNc2ccc([N+](=O)[O-])c(C#N)c2)n1
InChIInChI=1S/C11H10N6O2/c1-16-7-14-11(15-16)6-13-9-2-3-10(17(18)19)8(4-9)5-12/h2-4,7,13H,6H2,1H3
InChIKeyUAERRZHETKYENH-UHFFFAOYSA-N
MW258.24 g/mol
LogP1.21
Rot. Bonds4

About 5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-nitrobenzonitrile

5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-nitrobenzonitrile (PubChem CID 104844266) has the molecular formula C11H10N6O2 and a molecular weight of 258.24 g/mol. Its IUPAC name is 5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-nitrobenzonitrile
PubChem CID104844266
Molecular FormulaC11H10N6O2
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Name5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-nitrobenzonitrile
SMILESCn1cnc(CNc2ccc([N+](=O)[O-])c(C#N)c2)n1
InChIInChI=1S/C11H10N6O2/c1-16-7-14-11(15-16)6-13-9-2-3-10(17(18)19)8(4-9)5-12/h2-4,7,13H,6H2,1H3
InChIKeyUAERRZHETKYENH-UHFFFAOYSA-N
XLogP1.21
TPSA109.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.21
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-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzonitrile
CID 80683190
5-[(1-methylimidazol-2-yl)methylamino]-2-nitrobenzonitrile
CID 115500327
5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 75523743
2-nitro-5-(1,3-thiazol-2-ylmethylamino)benzonitrile
CID 113324180
5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
CID 113324223
5-[2-(1-methylimidazol-2-yl)ethylamino]-2-nitrobenzonitrile
CID 115500211
5-[(2-hydroxyphenyl)methylamino]-2-nitrobenzonitrile
CID 104843463
2-nitro-5-(1,2-oxazol-5-ylmethylamino)benzonitrile
CID 106417672
5-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine
CID 103883727
5-[(3-cyanophenyl)methylamino]-2-nitrobenzonitrile
CID 115500175
5-[(3,4-difluorophenyl)methylamino]-2-nitrobenzonitrile
CID 115500262
2-nitro-5-[2-(1,3-thiazol-2-yl)ethylamino]benzonitrile
CID 115500322

Frequently Asked Questions

What is the IUPAC name of 5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-nitrobenzonitrile?
The IUPAC name of 5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-nitrobenzonitrile (CID 104844266) is 5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-nitrobenzonitrile is Cn1cnc(CNc2ccc([N+](=O)[O-])c(C#N)c2)n1.
What is the InChIKey of 5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-nitrobenzonitrile?
The InChIKey is UAERRZHETKYENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6O2/c1-16-7-14-11(15-16)6-13-9-2-3-10(17(18)19)8(4-9)5-12/h2-4,7,13H,6H2,1H3.
What are the key properties of 5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-nitrobenzonitrile?
5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-nitrobenzonitrile has a molecular weight of 258.24 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-nitrobenzonitrile is sourced from PubChem (CID 104844266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).