4-butyl-N-(3-nitrophenyl)-1,2,4-triazol-3-amine

C12H15N5O2 — CID 121015355

IUPAC4-butyl-N-(3-nitrophenyl)-1,2,4-triazol-3-amine
SMILESCCCCn1cnnc1Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N5O2/c1-2-3-7-16-9-13-15-12(16)14-10-5-4-6-11(8-10)17(18)19/h4-6,8-9H,2-3,7H2,1H3,(H,14,15)
InChIKeyVORIPCHYLDSBJC-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.73
Rot. Bonds6

About 4-butyl-N-(3-nitrophenyl)-1,2,4-triazol-3-amine

4-butyl-N-(3-nitrophenyl)-1,2,4-triazol-3-amine (PubChem CID 121015355) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-butyl-N-(3-nitrophenyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-butyl-N-(3-nitrophenyl)-1,2,4-triazol-3-amine
PubChem CID121015355
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Name4-butyl-N-(3-nitrophenyl)-1,2,4-triazol-3-amine
SMILESCCCCn1cnnc1Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N5O2/c1-2-3-7-16-9-13-15-12(16)14-10-5-4-6-11(8-10)17(18)19/h4-6,8-9H,2-3,7H2,1H3,(H,14,15)
InChIKeyVORIPCHYLDSBJC-UHFFFAOYSA-N
XLogP2.73
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.73
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 4-butyl-N-(3-nitrophenyl)-1,2,4-triazol-3-amine?
The IUPAC name of 4-butyl-N-(3-nitrophenyl)-1,2,4-triazol-3-amine (CID 121015355) is 4-butyl-N-(3-nitrophenyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-butyl-N-(3-nitrophenyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 4-butyl-N-(3-nitrophenyl)-1,2,4-triazol-3-amine is CCCCn1cnnc1Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-butyl-N-(3-nitrophenyl)-1,2,4-triazol-3-amine?
The InChIKey is VORIPCHYLDSBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-2-3-7-16-9-13-15-12(16)14-10-5-4-6-11(8-10)17(18)19/h4-6,8-9H,2-3,7H2,1H3,(H,14,15).
What are the key properties of 4-butyl-N-(3-nitrophenyl)-1,2,4-triazol-3-amine?
4-butyl-N-(3-nitrophenyl)-1,2,4-triazol-3-amine has a molecular weight of 261.28 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-(3-nitrophenyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 121015355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).