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

C12H15N5O3 — CID 63671824

IUPAC3-methoxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitroaniline
SMILESCOc1cc(NC(C)c2nncn2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N5O3/c1-8(12-15-13-7-16(12)2)14-9-4-5-10(17(18)19)11(6-9)20-3/h4-8,14H,1-3H3
InChIKeyMHMYNZGSVZKCFP-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.90
Rot. Bonds5

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

3-methoxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitroaniline (PubChem CID 63671824) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-methoxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitroaniline.

Molecular Properties

Compound Name3-methoxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitroaniline
PubChem CID63671824
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name3-methoxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitroaniline
SMILESCOc1cc(NC(C)c2nncn2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N5O3/c1-8(12-15-13-7-16(12)2)14-9-4-5-10(17(18)19)11(6-9)20-3/h4-8,14H,1-3H3
InChIKeyMHMYNZGSVZKCFP-UHFFFAOYSA-N
XLogP1.90
TPSA95.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline
CID 115469663
3-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 55232742
3-(3-methoxy-4-nitroanilino)butanamide
CID 115684995
N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-methoxy-4-nitroaniline
CID 75374087
N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-methoxy-4-nitroaniline
CID 97217982
5-hydroxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitrobenzamide
CID 102741727
N-hexan-3-yl-3-methoxy-4-nitroaniline
CID 63671484
1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine
CID 63731081
N-(3-methoxy-4-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 63669987
1-[4-fluoro-2-[1-(3-methoxy-4-nitroanilino)ethyl]phenyl]piperidin-4-ol
CID 133454308
N-(3-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-1-amine
CID 79106267
N-[4-(furan-2-yl)butan-2-yl]-3-methoxy-4-nitroaniline
CID 63670300

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitroaniline?
The IUPAC name of 3-methoxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitroaniline (CID 63671824) is 3-methoxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitroaniline.
What is the SMILES notation for 3-methoxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitroaniline?
The canonical SMILES for 3-methoxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitroaniline is COc1cc(NC(C)c2nncn2C)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methoxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitroaniline?
The InChIKey is MHMYNZGSVZKCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-8(12-15-13-7-16(12)2)14-9-4-5-10(17(18)19)11(6-9)20-3/h4-8,14H,1-3H3.
What are the key properties of 3-methoxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitroaniline?
3-methoxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitroaniline has a molecular weight of 277.28 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitroaniline is sourced from PubChem (CID 63671824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).