3-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]propan-1-amine

C12H14ClN5O2 — CID 106221611

IUPAC3-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]propan-1-amine
SMILESNCCCc1cn(Cc2ccc(Cl)cc2[N+](=O)[O-])nn1
InChIInChI=1S/C12H14ClN5O2/c13-10-4-3-9(12(6-10)18(19)20)7-17-8-11(15-16-17)2-1-5-14/h3-4,6,8H,1-2,5,7,14H2
InChIKeyQZPLNUXMNIJELB-UHFFFAOYSA-N
MW295.73 g/mol
LogP1.78
Rot. Bonds6

About 3-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]propan-1-amine

3-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]propan-1-amine (PubChem CID 106221611) has the molecular formula C12H14ClN5O2 and a molecular weight of 295.73 g/mol. Its IUPAC name is 3-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name3-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]propan-1-amine
PubChem CID106221611
Molecular FormulaC12H14ClN5O2
Molecular Weight295.73 g/mol
Exact Mass295.08
IUPAC Name3-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]propan-1-amine
SMILESNCCCc1cn(Cc2ccc(Cl)cc2[N+](=O)[O-])nn1
InChIInChI=1S/C12H14ClN5O2/c13-10-4-3-9(12(6-10)18(19)20)7-17-8-11(15-16-17)2-1-5-14/h3-4,6,8H,1-2,5,7,14H2
InChIKeyQZPLNUXMNIJELB-UHFFFAOYSA-N
XLogP1.78
TPSA99.87 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 ≤ 51.78
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

4-(2-chloroethyl)-1-[(5-chloro-2-nitrophenyl)methyl]triazole
CID 79580075
1-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]ethanamine
CID 114419975
1-[(4-chloro-2-nitrophenyl)methyl]triazole-4-carboxylic acid
CID 55135385
4-[[4-(aminomethyl)triazol-1-yl]methyl]-3-nitrobenzamide
CID 62053947
2-[1-[(5-chloro-2-nitrophenyl)methyl]triazol-4-yl]acetic acid
CID 107461560
4-[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 104539145
3-[1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]propan-1-amine
CID 106220841
3-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]propan-1-amine
CID 106221490
[1-[(4-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methanamine
CID 55048987
2-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]ethanol
CID 62402055
5-[1-[(2,5-dichlorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538723
3-[(4-chloro-2-nitrophenyl)methoxy]propan-1-amine
CID 62344232

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]propan-1-amine?
The IUPAC name of 3-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]propan-1-amine (CID 106221611) is 3-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]propan-1-amine.
What is the SMILES notation for 3-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]propan-1-amine?
The canonical SMILES for 3-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]propan-1-amine is NCCCc1cn(Cc2ccc(Cl)cc2[N+](=O)[O-])nn1.
What is the InChIKey of 3-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]propan-1-amine?
The InChIKey is QZPLNUXMNIJELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O2/c13-10-4-3-9(12(6-10)18(19)20)7-17-8-11(15-16-17)2-1-5-14/h3-4,6,8H,1-2,5,7,14H2.
What are the key properties of 3-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]propan-1-amine?
3-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]propan-1-amine has a molecular weight of 295.73 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]propan-1-amine is sourced from PubChem (CID 106221611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).