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

C11H15N7O2 — CID 80908192

IUPAC3-hydrazinyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitroaniline
SMILESCC(Nc1cc(NN)cc([N+](=O)[O-])c1)c1nncn1C
InChIInChI=1S/C11H15N7O2/c1-7(11-16-13-6-17(11)2)14-8-3-9(15-12)5-10(4-8)18(19)20/h3-7,14-15H,12H2,1-2H3
InChIKeyNWGPSWUFGJCYLS-UHFFFAOYSA-N
MW277.29 g/mol
LogP1.18
Rot. Bonds5

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

3-hydrazinyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitroaniline (PubChem CID 80908192) has the molecular formula C11H15N7O2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 3-hydrazinyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitroaniline.

Molecular Properties

Compound Name3-hydrazinyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitroaniline
PubChem CID80908192
Molecular FormulaC11H15N7O2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name3-hydrazinyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitroaniline
SMILESCC(Nc1cc(NN)cc([N+](=O)[O-])c1)c1nncn1C
InChIInChI=1S/C11H15N7O2/c1-7(11-16-13-6-17(11)2)14-8-3-9(15-12)5-10(4-8)18(19)20/h3-7,14-15H,12H2,1-2H3
InChIKeyNWGPSWUFGJCYLS-UHFFFAOYSA-N
XLogP1.18
TPSA123.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-nitroaniline
CID 47158387
2-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 47184718
4-fluoro-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)aniline
CID 47981950
2-fluoro-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)aniline
CID 54884748
3-fluoro-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)aniline
CID 54884985
3-fluoro-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)aniline
CID 54885033
3-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-nitroaniline
CID 54895857
3-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroaniline
CID 54895858
3-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline
CID 55200757
N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-2-nitroaniline
CID 60289714
N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-2-fluoro-4-nitroaniline
CID 60289912
N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-4-fluoro-2-nitroaniline
CID 60326420

Frequently Asked Questions

What is the IUPAC name of 3-hydrazinyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitroaniline?
The IUPAC name of 3-hydrazinyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitroaniline (CID 80908192) is 3-hydrazinyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitroaniline.
What is the SMILES notation for 3-hydrazinyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitroaniline?
The canonical SMILES for 3-hydrazinyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitroaniline is CC(Nc1cc(NN)cc([N+](=O)[O-])c1)c1nncn1C.
What is the InChIKey of 3-hydrazinyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitroaniline?
The InChIKey is NWGPSWUFGJCYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N7O2/c1-7(11-16-13-6-17(11)2)14-8-3-9(15-12)5-10(4-8)18(19)20/h3-7,14-15H,12H2,1-2H3.
What are the key properties of 3-hydrazinyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitroaniline?
3-hydrazinyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitroaniline has a molecular weight of 277.29 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydrazinyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitroaniline is sourced from PubChem (CID 80908192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).