5-ethyl-2-(2-nitrophenyl)-1,2,4-triazol-3-amine

C10H11N5O2 — CID 62680003

IUPAC5-ethyl-2-(2-nitrophenyl)-1,2,4-triazol-3-amine
SMILESCCc1nc(N)n(-c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C10H11N5O2/c1-2-9-12-10(11)14(13-9)7-5-3-4-6-8(7)15(16)17/h3-6H,2H2,1H3,(H2,11,12,13)
InChIKeyPVJXYVXXKAGFNT-UHFFFAOYSA-N
MW233.23 g/mol
LogP1.32
Rot. Bonds3

About 5-ethyl-2-(2-nitrophenyl)-1,2,4-triazol-3-amine

5-ethyl-2-(2-nitrophenyl)-1,2,4-triazol-3-amine (PubChem CID 62680003) has the molecular formula C10H11N5O2 and a molecular weight of 233.23 g/mol. Its IUPAC name is 5-ethyl-2-(2-nitrophenyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-ethyl-2-(2-nitrophenyl)-1,2,4-triazol-3-amine
PubChem CID62680003
Molecular FormulaC10H11N5O2
Molecular Weight233.23 g/mol
Exact Mass233.09
IUPAC Name5-ethyl-2-(2-nitrophenyl)-1,2,4-triazol-3-amine
SMILESCCc1nc(N)n(-c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C10H11N5O2/c1-2-9-12-10(11)14(13-9)7-5-3-4-6-8(7)15(16)17/h3-6H,2H2,1H3,(H2,11,12,13)
InChIKeyPVJXYVXXKAGFNT-UHFFFAOYSA-N
XLogP1.32
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(2-nitrophenyl)-1,2,4-triazol-3-amine?
The IUPAC name of 5-ethyl-2-(2-nitrophenyl)-1,2,4-triazol-3-amine (CID 62680003) is 5-ethyl-2-(2-nitrophenyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-ethyl-2-(2-nitrophenyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 5-ethyl-2-(2-nitrophenyl)-1,2,4-triazol-3-amine is CCc1nc(N)n(-c2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of 5-ethyl-2-(2-nitrophenyl)-1,2,4-triazol-3-amine?
The InChIKey is PVJXYVXXKAGFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O2/c1-2-9-12-10(11)14(13-9)7-5-3-4-6-8(7)15(16)17/h3-6H,2H2,1H3,(H2,11,12,13).
What are the key properties of 5-ethyl-2-(2-nitrophenyl)-1,2,4-triazol-3-amine?
5-ethyl-2-(2-nitrophenyl)-1,2,4-triazol-3-amine has a molecular weight of 233.23 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(2-nitrophenyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 62680003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).