N-[(4-methoxy-3-nitrophenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline

C16H15N5O3 — CID 75385107

IUPACN-[(4-methoxy-3-nitrophenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline
SMILESCOc1ccc(CNc2cccc(-n3cnnc3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N5O3/c1-24-16-6-5-12(7-15(16)21(22)23)9-17-13-3-2-4-14(8-13)20-10-18-19-11-20/h2-8,10-11,17H,9H2,1H3
InChIKeyZTXZLPDRPPGNHI-UHFFFAOYSA-N
MW325.33 g/mol
LogP2.80
Rot. Bonds6

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

N-[(4-methoxy-3-nitrophenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline (PubChem CID 75385107) has the molecular formula C16H15N5O3 and a molecular weight of 325.33 g/mol. Its IUPAC name is N-[(4-methoxy-3-nitrophenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline.

Molecular Properties

Compound NameN-[(4-methoxy-3-nitrophenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline
PubChem CID75385107
Molecular FormulaC16H15N5O3
Molecular Weight325.33 g/mol
Exact Mass325.12
IUPAC NameN-[(4-methoxy-3-nitrophenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline
SMILESCOc1ccc(CNc2cccc(-n3cnnc3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N5O3/c1-24-16-6-5-12(7-15(16)21(22)23)9-17-13-3-2-4-14(8-13)20-10-18-19-11-20/h2-8,10-11,17H,9H2,1H3
InChIKeyZTXZLPDRPPGNHI-UHFFFAOYSA-N
XLogP2.80
TPSA95.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 52.80
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

N-[(4-methoxy-3-nitrophenyl)methyl]-3-morpholin-4-ylaniline
CID 71913653
3-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
CID 29037853
N-[(4-methoxy-3-nitrophenyl)methyl]-3-[[(R)-methylsulfinyl]methyl]aniline
CID 97236732
N-[(3-methoxyphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 43691927
4-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
CID 29053395
N-[(4-methoxy-3-nitrophenyl)methyl]-1-methylpyrazol-3-amine
CID 79778259
4-[[3-(1,2,4-triazol-4-yl)anilino]methyl]benzene-1,2-diol
CID 43691958
2-[(4-methoxy-3-nitrophenyl)methyl]-1,1-dimethylhydrazine
CID 83013842
3-chloro-2-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
CID 28969175
3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline
CID 28575174
5-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]pyridin-2-amine
CID 75498230
5-[(4-bromo-3-nitrophenyl)methylamino]-2-methoxyphenol
CID 43790689

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-3-nitrophenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline?
The IUPAC name of N-[(4-methoxy-3-nitrophenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline (CID 75385107) is N-[(4-methoxy-3-nitrophenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline.
What is the SMILES notation for N-[(4-methoxy-3-nitrophenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline?
The canonical SMILES for N-[(4-methoxy-3-nitrophenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline is COc1ccc(CNc2cccc(-n3cnnc3)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-methoxy-3-nitrophenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline?
The InChIKey is ZTXZLPDRPPGNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3/c1-24-16-6-5-12(7-15(16)21(22)23)9-17-13-3-2-4-14(8-13)20-10-18-19-11-20/h2-8,10-11,17H,9H2,1H3.
What are the key properties of N-[(4-methoxy-3-nitrophenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline?
N-[(4-methoxy-3-nitrophenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline has a molecular weight of 325.33 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-3-nitrophenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline is sourced from PubChem (CID 75385107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).