[5-(3-bromo-5-nitrophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine

C12H14BrN5O2 — CID 115944162

IUPAC[5-(3-bromo-5-nitrophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
SMILESCCCn1c(CN)nnc1-c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14BrN5O2/c1-2-3-17-11(7-14)15-16-12(17)8-4-9(13)6-10(5-8)18(19)20/h4-6H,2-3,7,14H2,1H3
InChIKeyWXNUYKPRHJCGMS-UHFFFAOYSA-N
MW340.18 g/mol
LogP2.48
Rot. Bonds5

About [5-(3-bromo-5-nitrophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine

[5-(3-bromo-5-nitrophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 115944162) has the molecular formula C12H14BrN5O2 and a molecular weight of 340.18 g/mol. Its IUPAC name is [5-(3-bromo-5-nitrophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(3-bromo-5-nitrophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
PubChem CID115944162
Molecular FormulaC12H14BrN5O2
Molecular Weight340.18 g/mol
Exact Mass339.03
IUPAC Name[5-(3-bromo-5-nitrophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
SMILESCCCn1c(CN)nnc1-c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14BrN5O2/c1-2-3-17-11(7-14)15-16-12(17)8-4-9(13)6-10(5-8)18(19)20/h4-6H,2-3,7,14H2,1H3
InChIKeyWXNUYKPRHJCGMS-UHFFFAOYSA-N
XLogP2.48
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 52.48
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

[5-(3-bromo-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 112593878
[5-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine
CID 115944087
[5-(3-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 112593704
3-(bromomethyl)-5-(3-bromo-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398932
3-(bromomethyl)-5-(3-chloro-5-nitrophenyl)-4-ethyl-1,2,4-triazole
CID 113302496
[4-(2-methylpropyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944255
[4-ethyl-5-(3-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593605
[4-ethyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593441
3-(chloromethyl)-4-ethyl-5-(3-fluoro-5-nitrophenyl)-1,2,4-triazole
CID 113302056
3-(bromomethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398890
3-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazole
CID 115394625
[5-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 63314052

Frequently Asked Questions

What is the IUPAC name of [5-(3-bromo-5-nitrophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(3-bromo-5-nitrophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine (CID 115944162) is [5-(3-bromo-5-nitrophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(3-bromo-5-nitrophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(3-bromo-5-nitrophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine is CCCn1c(CN)nnc1-c1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of [5-(3-bromo-5-nitrophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is WXNUYKPRHJCGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5O2/c1-2-3-17-11(7-14)15-16-12(17)8-4-9(13)6-10(5-8)18(19)20/h4-6H,2-3,7,14H2,1H3.
What are the key properties of [5-(3-bromo-5-nitrophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine?
[5-(3-bromo-5-nitrophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 340.18 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-bromo-5-nitrophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 115944162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).