2-benzyl-5-nitro-1,2,4-triazol-3-amine

C9H9N5O2 — CID 563426

IUPAC2-benzyl-5-nitro-1,2,4-triazol-3-amine
SMILESNc1nc([N+](=O)[O-])nn1Cc1ccccc1
InChIInChI=1S/C9H9N5O2/c10-8-11-9(14(15)16)12-13(8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11,12)
InChIKeyLHFMEENHEQYGRR-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.82
Rot. Bonds3

About 2-benzyl-5-nitro-1,2,4-triazol-3-amine

2-benzyl-5-nitro-1,2,4-triazol-3-amine (PubChem CID 563426) has the molecular formula C9H9N5O2 and a molecular weight of 219.20 g/mol. Its IUPAC name is 2-benzyl-5-nitro-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-benzyl-5-nitro-1,2,4-triazol-3-amine
PubChem CID563426
Molecular FormulaC9H9N5O2
Molecular Weight219.20 g/mol
Exact Mass219.08
IUPAC Name2-benzyl-5-nitro-1,2,4-triazol-3-amine
SMILESNc1nc([N+](=O)[O-])nn1Cc1ccccc1
InChIInChI=1S/C9H9N5O2/c10-8-11-9(14(15)16)12-13(8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11,12)
InChIKeyLHFMEENHEQYGRR-UHFFFAOYSA-N
XLogP0.82
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.82
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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Related Compounds

1-benzyl-5-methyl-3-nitro-1,2,4-triazole
CID 71946308
1-benzyl-5-nitropyrazole
CID 15740730
2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-phenylethanone
CID 9420213
1-benzyl-3-bromo-4-nitroindazole
CID 67261440
N-[(3-amino-2-benzyl-5-oxo-1,2,4-triazin-6-yl)amino]formamide
CID 11322916
1-[(3-nitrophenyl)methyl]tetrazol-5-amine
CID 777340
2-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-amine
CID 15050995
5-benzylsulfonyl-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-amine
CID 45032911
(Z)-4-[(5-amino-1-benzyl-1,2,4-triazol-3-yl)amino]pent-3-en-2-one
CID 91699873
1-benzyl-5-chloro-4-nitro-3-propan-2-ylpyrazole
CID 66022587
1-benzyl-3-iodo-4-nitroindazole
CID 67259890
5-bromo-1-(chloromethyl)-3-nitro-1,2,4-triazole
CID 12574278

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-nitro-1,2,4-triazol-3-amine?
The IUPAC name of 2-benzyl-5-nitro-1,2,4-triazol-3-amine (CID 563426) is 2-benzyl-5-nitro-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-benzyl-5-nitro-1,2,4-triazol-3-amine?
The canonical SMILES for 2-benzyl-5-nitro-1,2,4-triazol-3-amine is Nc1nc([N+](=O)[O-])nn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-5-nitro-1,2,4-triazol-3-amine?
The InChIKey is LHFMEENHEQYGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O2/c10-8-11-9(14(15)16)12-13(8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11,12).
What are the key properties of 2-benzyl-5-nitro-1,2,4-triazol-3-amine?
2-benzyl-5-nitro-1,2,4-triazol-3-amine has a molecular weight of 219.20 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-nitro-1,2,4-triazol-3-amine is sourced from PubChem (CID 563426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).