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

C11H12ClN5O2 — CID 63997912

IUPAC2-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]propan-2-amine
SMILESCC(C)(N)c1cn(-c2cc(Cl)ccc2[N+](=O)[O-])nn1
InChIInChI=1S/C11H12ClN5O2/c1-11(2,13)10-6-16(15-14-10)9-5-7(12)3-4-8(9)17(18)19/h3-6H,13H2,1-2H3
InChIKeyUKCONWCJJXEIGW-UHFFFAOYSA-N
MW281.70 g/mol
LogP2.02
Rot. Bonds3

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

2-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]propan-2-amine (PubChem CID 63997912) has the molecular formula C11H12ClN5O2 and a molecular weight of 281.70 g/mol. Its IUPAC name is 2-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]propan-2-amine.

Molecular Properties

Compound Name2-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]propan-2-amine
PubChem CID63997912
Molecular FormulaC11H12ClN5O2
Molecular Weight281.70 g/mol
Exact Mass281.07
IUPAC Name2-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]propan-2-amine
SMILESCC(C)(N)c1cn(-c2cc(Cl)ccc2[N+](=O)[O-])nn1
InChIInChI=1S/C11H12ClN5O2/c1-11(2,13)10-6-16(15-14-10)9-5-7(12)3-4-8(9)17(18)19/h3-6H,13H2,1-2H3
InChIKeyUKCONWCJJXEIGW-UHFFFAOYSA-N
XLogP2.02
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 52.02
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

2-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]propan-2-amine
CID 112557861
2-[1-(5-chloro-2-methylphenyl)triazol-4-yl]propan-2-amine
CID 63996897
2-[1-(2,5-dimethyl-4-nitrophenyl)triazol-4-yl]propan-2-amine
CID 103145697
2-[1-(4-methoxy-2-nitrophenyl)triazol-4-yl]propan-2-amine
CID 63998717
1-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106226959
2-[1-(2-methyl-4-nitrophenyl)triazol-4-yl]propan-2-amine
CID 63998114
1-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106226958
N-[[1-(5-chloro-2-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66204456
1-(5-chloro-2-nitrophenyl)pyrazole-4-carboxylic acid
CID 113316461
[1-(4-chloro-2-nitrophenyl)triazol-4-yl]-trimethylsilane
CID 162758143
4-(chloromethyl)-1-(5-methyl-2-nitrophenyl)triazole
CID 112557874
2-[1-(3,4-dichlorophenyl)triazol-4-yl]propan-2-amine
CID 63998520

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]propan-2-amine?
The IUPAC name of 2-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]propan-2-amine (CID 63997912) is 2-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]propan-2-amine.
What is the SMILES notation for 2-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]propan-2-amine?
The canonical SMILES for 2-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]propan-2-amine is CC(C)(N)c1cn(-c2cc(Cl)ccc2[N+](=O)[O-])nn1.
What is the InChIKey of 2-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]propan-2-amine?
The InChIKey is UKCONWCJJXEIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O2/c1-11(2,13)10-6-16(15-14-10)9-5-7(12)3-4-8(9)17(18)19/h3-6H,13H2,1-2H3.
What are the key properties of 2-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]propan-2-amine?
2-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]propan-2-amine has a molecular weight of 281.70 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]propan-2-amine is sourced from PubChem (CID 63997912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).