N-[[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine

C13H14BrN5O2 — CID 116813920

IUPACN-[[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine
SMILESCc1cc(Br)c(-n2cc(CNC3CC3)nn2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14BrN5O2/c1-8-4-11(14)13(12(5-8)19(20)21)18-7-10(16-17-18)6-15-9-2-3-9/h4-5,7,9,15H,2-3,6H2,1H3
InChIKeyYGSNRQHXPCZUEZ-UHFFFAOYSA-N
MW352.19 g/mol
LogP2.50
Rot. Bonds5

About N-[[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine

N-[[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine (PubChem CID 116813920) has the molecular formula C13H14BrN5O2 and a molecular weight of 352.19 g/mol. Its IUPAC name is N-[[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine
PubChem CID116813920
Molecular FormulaC13H14BrN5O2
Molecular Weight352.19 g/mol
Exact Mass351.03
IUPAC NameN-[[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine
SMILESCc1cc(Br)c(-n2cc(CNC3CC3)nn2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14BrN5O2/c1-8-4-11(14)13(12(5-8)19(20)21)18-7-10(16-17-18)6-15-9-2-3-9/h4-5,7,9,15H,2-3,6H2,1H3
InChIKeyYGSNRQHXPCZUEZ-UHFFFAOYSA-N
XLogP2.50
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 52.50
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 N-[[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine (CID 116813920) is N-[[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine is Cc1cc(Br)c(-n2cc(CNC3CC3)nn2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine?
The InChIKey is YGSNRQHXPCZUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN5O2/c1-8-4-11(14)13(12(5-8)19(20)21)18-7-10(16-17-18)6-15-9-2-3-9/h4-5,7,9,15H,2-3,6H2,1H3.
What are the key properties of N-[[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine?
N-[[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine has a molecular weight of 352.19 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 116813920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).