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

C11H11Cl2N5O2 — CID 80688696

IUPAC4,5-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline
SMILESCn1cnc(CCNc2cc(Cl)c(Cl)cc2[N+](=O)[O-])n1
InChIInChI=1S/C11H11Cl2N5O2/c1-17-6-15-11(16-17)2-3-14-9-4-7(12)8(13)5-10(9)18(19)20/h4-6,14H,2-3H2,1H3
InChIKeyLNJIXBARIHDFNQ-UHFFFAOYSA-N
MW316.15 g/mol
LogP2.68
Rot. Bonds5

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

4,5-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline (PubChem CID 80688696) has the molecular formula C11H11Cl2N5O2 and a molecular weight of 316.15 g/mol. Its IUPAC name is 4,5-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name4,5-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline
PubChem CID80688696
Molecular FormulaC11H11Cl2N5O2
Molecular Weight316.15 g/mol
Exact Mass315.03
IUPAC Name4,5-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline
SMILESCn1cnc(CCNc2cc(Cl)c(Cl)cc2[N+](=O)[O-])n1
InChIInChI=1S/C11H11Cl2N5O2/c1-17-6-15-11(16-17)2-3-14-9-4-7(12)8(13)5-10(9)18(19)20/h4-6,14H,2-3H2,1H3
InChIKeyLNJIXBARIHDFNQ-UHFFFAOYSA-N
XLogP2.68
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 52.68
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

N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine
CID 91716539
6-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitropyridin-2-amine
CID 81138577
4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzonitrile
CID 80683190
5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzoic acid
CID 80685846
1-N-ethyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine
CID 80841936
6-N-methyl-2-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitropyridine-2,6-diamine
CID 80853815
3-chloro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 80686013
4-chloro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
CID 80680586
2-(4,5-dichloro-2-nitroanilino)-N-methylethanesulfonamide
CID 106337736
4,5-dichloro-N-(5-methylhexyl)-2-nitroaniline
CID 115326215
4,5-dichloro-N-[3-(3-methylimidazolidin-1-yl)propyl]-2-nitroaniline
CID 59919174
5-(4,5-dichloro-2-nitroanilino)pentan-1-ol
CID 107318103

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline?
The IUPAC name of 4,5-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline (CID 80688696) is 4,5-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline.
What is the SMILES notation for 4,5-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline?
The canonical SMILES for 4,5-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline is Cn1cnc(CCNc2cc(Cl)c(Cl)cc2[N+](=O)[O-])n1.
What is the InChIKey of 4,5-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline?
The InChIKey is LNJIXBARIHDFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N5O2/c1-17-6-15-11(16-17)2-3-14-9-4-7(12)8(13)5-10(9)18(19)20/h4-6,14H,2-3H2,1H3.
What are the key properties of 4,5-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline?
4,5-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline has a molecular weight of 316.15 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline is sourced from PubChem (CID 80688696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).