5-(2-amino-5-nitrophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine

C10H12N6O2 — CID 112597091

IUPAC5-(2-amino-5-nitrophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine
SMILESCNc1nnc(-c2cc([N+](=O)[O-])ccc2N)n1C
InChIInChI=1S/C10H12N6O2/c1-12-10-14-13-9(15(10)2)7-5-6(16(17)18)3-4-8(7)11/h3-5H,11H2,1-2H3,(H,12,14)
InChIKeyVDXYLFPTAGKXAF-UHFFFAOYSA-N
MW248.25 g/mol
LogP1.01
Rot. Bonds3

About 5-(2-amino-5-nitrophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine

5-(2-amino-5-nitrophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine (PubChem CID 112597091) has the molecular formula C10H12N6O2 and a molecular weight of 248.25 g/mol. Its IUPAC name is 5-(2-amino-5-nitrophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(2-amino-5-nitrophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine
PubChem CID112597091
Molecular FormulaC10H12N6O2
Molecular Weight248.25 g/mol
Exact Mass248.10
IUPAC Name5-(2-amino-5-nitrophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine
SMILESCNc1nnc(-c2cc([N+](=O)[O-])ccc2N)n1C
InChIInChI=1S/C10H12N6O2/c1-12-10-14-13-9(15(10)2)7-5-6(16(17)18)3-4-8(7)11/h3-5H,11H2,1-2H3,(H,12,14)
InChIKeyVDXYLFPTAGKXAF-UHFFFAOYSA-N
XLogP1.01
TPSA111.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-4-nitroaniline
CID 61378802
4-methyl-5-(2-methyl-5-nitrophenyl)-1,2,4-triazole-3-sulfonamide
CID 113366508
2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-4-nitroaniline
CID 62720513
2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-5-nitroaniline
CID 63110870
2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4-nitroaniline
CID 55107302
N,4-diethyl-5-(2-methyl-5-nitrophenyl)-1,2,4-triazol-3-amine
CID 115945438
[4-methyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]methanol
CID 113301758
[5-(2-fluoro-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 115396945
2-[5-(2-methyl-5-nitrophenyl)tetrazol-1-yl]ethanamine
CID 62100019
2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-nitroaniline
CID 61279765
N,4-diethyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-amine
CID 115945443
3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-amine
CID 62469803

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-5-nitrophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-(2-amino-5-nitrophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine (CID 112597091) is 5-(2-amino-5-nitrophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(2-amino-5-nitrophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(2-amino-5-nitrophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine is CNc1nnc(-c2cc([N+](=O)[O-])ccc2N)n1C.
What is the InChIKey of 5-(2-amino-5-nitrophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine?
The InChIKey is VDXYLFPTAGKXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O2/c1-12-10-14-13-9(15(10)2)7-5-6(16(17)18)3-4-8(7)11/h3-5H,11H2,1-2H3,(H,12,14).
What are the key properties of 5-(2-amino-5-nitrophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine?
5-(2-amino-5-nitrophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine has a molecular weight of 248.25 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-5-nitrophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 112597091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).