N-[[1-(5-chloro-2-nitrophenyl)triazol-4-yl]methyl]propan-1-amine

C12H14ClN5O2 — CID 66204456

IUPACN-[[1-(5-chloro-2-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(-c2cc(Cl)ccc2[N+](=O)[O-])nn1
InChIInChI=1S/C12H14ClN5O2/c1-2-5-14-7-10-8-17(16-15-10)12-6-9(13)3-4-11(12)18(19)20/h3-4,6,8,14H,2,5,7H2,1H3
InChIKeyZMYHFNQLMZQMAE-UHFFFAOYSA-N
MW295.73 g/mol
LogP2.33
Rot. Bonds6

About N-[[1-(5-chloro-2-nitrophenyl)triazol-4-yl]methyl]propan-1-amine

N-[[1-(5-chloro-2-nitrophenyl)triazol-4-yl]methyl]propan-1-amine (PubChem CID 66204456) has the molecular formula C12H14ClN5O2 and a molecular weight of 295.73 g/mol. Its IUPAC name is N-[[1-(5-chloro-2-nitrophenyl)triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(5-chloro-2-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
PubChem CID66204456
Molecular FormulaC12H14ClN5O2
Molecular Weight295.73 g/mol
Exact Mass295.08
IUPAC NameN-[[1-(5-chloro-2-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(-c2cc(Cl)ccc2[N+](=O)[O-])nn1
InChIInChI=1S/C12H14ClN5O2/c1-2-5-14-7-10-8-17(16-15-10)12-6-9(13)3-4-11(12)18(19)20/h3-4,6,8,14H,2,5,7H2,1H3
InChIKeyZMYHFNQLMZQMAE-UHFFFAOYSA-N
XLogP2.33
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[1-(5-chloro-2-nitrophenyl)triazol-4-yl]methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 81272781
N-[[1-(2-methyl-5-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66206706
1-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106226958
N-[[1-(4,5-dimethyl-2-nitrophenyl)triazol-4-yl]methyl]ethanamine
CID 66205701
1-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106226959
4-(chloromethyl)-1-(5-methyl-2-nitrophenyl)triazole
CID 112557874
N-[[1-(3-chloro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 82866145
2-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]propan-2-amine
CID 63997912
N-[[1-(5-bromo-2-fluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66204265
N-[[1-(5-methyl-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
CID 115912736
N-[[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]methyl]ethanamine
CID 66206699
N-[[1-(4-fluoro-3-nitrophenyl)triazol-4-yl]methyl]ethanamine
CID 66207104

Frequently Asked Questions

What is the IUPAC name of N-[[1-(5-chloro-2-nitrophenyl)triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(5-chloro-2-nitrophenyl)triazol-4-yl]methyl]propan-1-amine (CID 66204456) is N-[[1-(5-chloro-2-nitrophenyl)triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(5-chloro-2-nitrophenyl)triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(5-chloro-2-nitrophenyl)triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(-c2cc(Cl)ccc2[N+](=O)[O-])nn1.
What is the InChIKey of N-[[1-(5-chloro-2-nitrophenyl)triazol-4-yl]methyl]propan-1-amine?
The InChIKey is ZMYHFNQLMZQMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O2/c1-2-5-14-7-10-8-17(16-15-10)12-6-9(13)3-4-11(12)18(19)20/h3-4,6,8,14H,2,5,7H2,1H3.
What are the key properties of N-[[1-(5-chloro-2-nitrophenyl)triazol-4-yl]methyl]propan-1-amine?
N-[[1-(5-chloro-2-nitrophenyl)triazol-4-yl]methyl]propan-1-amine has a molecular weight of 295.73 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(5-chloro-2-nitrophenyl)triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66204456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).