[1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]methanamine

C9H7Cl2N5O2 — CID 62056002

IUPAC[1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]methanamine
SMILESNCc1cn(-c2c(Cl)cc(Cl)cc2[N+](=O)[O-])nn1
InChIInChI=1S/C9H7Cl2N5O2/c10-5-1-7(11)9(8(2-5)16(17)18)15-4-6(3-12)13-14-15/h1-2,4H,3,12H2
InChIKeyJQERAOPTKQQCOJ-UHFFFAOYSA-N
MW288.09 g/mol
LogP1.94
Rot. Bonds3

About [1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]methanamine

[1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]methanamine (PubChem CID 62056002) has the molecular formula C9H7Cl2N5O2 and a molecular weight of 288.09 g/mol. Its IUPAC name is [1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]methanamine
PubChem CID62056002
Molecular FormulaC9H7Cl2N5O2
Molecular Weight288.09 g/mol
Exact Mass287.00
IUPAC Name[1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]methanamine
SMILESNCc1cn(-c2c(Cl)cc(Cl)cc2[N+](=O)[O-])nn1
InChIInChI=1S/C9H7Cl2N5O2/c10-5-1-7(11)9(8(2-5)16(17)18)15-4-6(3-12)13-14-15/h1-2,4H,3,12H2
InChIKeyJQERAOPTKQQCOJ-UHFFFAOYSA-N
XLogP1.94
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.09
LogP ≤ 51.94
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 [1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]methanamine?
The IUPAC name of [1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]methanamine (CID 62056002) is [1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]methanamine.
What is the SMILES notation for [1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]methanamine?
The canonical SMILES for [1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]methanamine is NCc1cn(-c2c(Cl)cc(Cl)cc2[N+](=O)[O-])nn1.
What is the InChIKey of [1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]methanamine?
The InChIKey is JQERAOPTKQQCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N5O2/c10-5-1-7(11)9(8(2-5)16(17)18)15-4-6(3-12)13-14-15/h1-2,4H,3,12H2.
What are the key properties of [1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]methanamine?
[1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]methanamine has a molecular weight of 288.09 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]methanamine is sourced from PubChem (CID 62056002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).