5-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline

C11H12ClN5O2 — CID 115469663

IUPAC5-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline
SMILESCC(Nc1cc(Cl)ccc1[N+](=O)[O-])c1nncn1C
InChIInChI=1S/C11H12ClN5O2/c1-7(11-15-13-6-16(11)2)14-9-5-8(12)3-4-10(9)17(18)19/h3-7,14H,1-2H3
InChIKeyQTKNZKBGTPDULK-UHFFFAOYSA-N
MW281.70 g/mol
LogP2.55
Rot. Bonds4

About 5-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline

5-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline (PubChem CID 115469663) has the molecular formula C11H12ClN5O2 and a molecular weight of 281.70 g/mol. Its IUPAC name is 5-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name5-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline
PubChem CID115469663
Molecular FormulaC11H12ClN5O2
Molecular Weight281.70 g/mol
Exact Mass281.07
IUPAC Name5-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline
SMILESCC(Nc1cc(Cl)ccc1[N+](=O)[O-])c1nncn1C
InChIInChI=1S/C11H12ClN5O2/c1-7(11-15-13-6-16(11)2)14-9-5-8(12)3-4-10(9)17(18)19/h3-7,14H,1-2H3
InChIKeyQTKNZKBGTPDULK-UHFFFAOYSA-N
XLogP2.55
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 52.55
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-chloro-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 62117753
3-methoxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitroaniline
CID 63671824
5-chloro-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 7282605
N-[1-(4-aminophenyl)ethyl]-5-chloro-2-nitroaniline
CID 116650602
5-chloro-N-[1-(2,4-dibromophenyl)ethyl]-2-nitroaniline
CID 60781803
5-hydroxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitrobenzamide
CID 102741727
5-chloro-N-[1-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 43686093
5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-2-nitroaniline
CID 43686042
3-hydrazinyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitroaniline
CID 80908192
2-[1-(5-chloro-2-nitroanilino)ethyl]-4-methylphenol
CID 43686129
N-bromo-5-chloro-2-nitroaniline
CID 150892624
5-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-2-nitroaniline
CID 65341957

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline?
The IUPAC name of 5-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline (CID 115469663) is 5-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline.
What is the SMILES notation for 5-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline?
The canonical SMILES for 5-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline is CC(Nc1cc(Cl)ccc1[N+](=O)[O-])c1nncn1C.
What is the InChIKey of 5-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline?
The InChIKey is QTKNZKBGTPDULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O2/c1-7(11-15-13-6-16(11)2)14-9-5-8(12)3-4-10(9)17(18)19/h3-7,14H,1-2H3.
What are the key properties of 5-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline?
5-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline has a molecular weight of 281.70 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline is sourced from PubChem (CID 115469663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).