4-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline

C17H18N4O2 — CID 43840001

IUPAC4-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline
SMILESCOc1ccc(NCc2nc(-c3ccc(OC)cc3)n[nH]2)cc1
InChIInChI=1S/C17H18N4O2/c1-22-14-7-3-12(4-8-14)17-19-16(20-21-17)11-18-13-5-9-15(23-2)10-6-13/h3-10,18H,11H2,1-2H3,(H,19,20,21)
InChIKeyUJBVOCCAVLIIRJ-UHFFFAOYSA-N
MW310.36 g/mol
LogP3.10
Rot. Bonds6

About 4-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline

4-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline (PubChem CID 43840001) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 4-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name4-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline
PubChem CID43840001
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name4-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline
SMILESCOc1ccc(NCc2nc(-c3ccc(OC)cc3)n[nH]2)cc1
InChIInChI=1S/C17H18N4O2/c1-22-14-7-3-12(4-8-14)17-19-16(20-21-17)11-18-13-5-9-15(23-2)10-6-13/h3-10,18H,11H2,1-2H3,(H,19,20,21)
InChIKeyUJBVOCCAVLIIRJ-UHFFFAOYSA-N
XLogP3.10
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxyaniline
CID 39734358
N-[[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-fluoroaniline
CID 43840047
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110936875
2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]acetonitrile
CID 50877471
(2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,3-dimethylbutanamide
CID 119776074
4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524317
(2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide;hydrochloride
CID 119319166
1-(2-methoxy-2-methylpropyl)-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 111606016
2-(4-chlorophenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylpropanamide
CID 56524266
tert-butyl N-[3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]phenyl]carbamate
CID 56524351
1-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]cyclohexane-1-carboxamide
CID 119319187
1-butan-2-yl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
CID 110945728

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline?
The IUPAC name of 4-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline (CID 43840001) is 4-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline.
What is the SMILES notation for 4-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline?
The canonical SMILES for 4-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline is COc1ccc(NCc2nc(-c3ccc(OC)cc3)n[nH]2)cc1.
What is the InChIKey of 4-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline?
The InChIKey is UJBVOCCAVLIIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-22-14-7-3-12(4-8-14)17-19-16(20-21-17)11-18-13-5-9-15(23-2)10-6-13/h3-10,18H,11H2,1-2H3,(H,19,20,21).
What are the key properties of 4-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline?
4-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline has a molecular weight of 310.36 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline is sourced from PubChem (CID 43840001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).