N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxyaniline

C14H14N4O2 — CID 39734358

IUPACN-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2nc(-c3ccco3)n[nH]2)cc1
InChIInChI=1S/C14H14N4O2/c1-19-11-6-4-10(5-7-11)15-9-13-16-14(18-17-13)12-3-2-8-20-12/h2-8,15H,9H2,1H3,(H,16,17,18)
InChIKeyQAQMBVWZBZGPHT-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.69
Rot. Bonds5

About N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxyaniline

N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxyaniline (PubChem CID 39734358) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxyaniline
PubChem CID39734358
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC NameN-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2nc(-c3ccco3)n[nH]2)cc1
InChIInChI=1S/C14H14N4O2/c1-19-11-6-4-10(5-7-11)15-9-13-16-14(18-17-13)12-3-2-8-20-12/h2-8,15H,9H2,1H3,(H,16,17,18)
InChIKeyQAQMBVWZBZGPHT-UHFFFAOYSA-N
XLogP2.69
TPSA75.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.69
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

4-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline
CID 43840001
N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 56827435
N-[[4-(3,5-dimethoxyphenoxy)phenyl]methyl]-2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 86949953
3-(furan-2-yl)-5-(2-methylpropyl)-1H-1,2,4-triazole
CID 167964392
1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111837019
5-(chloromethyl)-3-(furan-2-yl)-1H-1,2,4-triazole
CID 79600359
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111762031
ethyl 2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]acetate
CID 18801946
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
CID 111836221
1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-prop-2-enylguanidine
CID 111548407
2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethanimine
CID 90741695
4-(difluoromethoxy)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 34067149

Frequently Asked Questions

What is the IUPAC name of N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxyaniline?
The IUPAC name of N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxyaniline (CID 39734358) is N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxyaniline.
What is the SMILES notation for N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxyaniline?
The canonical SMILES for N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxyaniline is COc1ccc(NCc2nc(-c3ccco3)n[nH]2)cc1.
What is the InChIKey of N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxyaniline?
The InChIKey is QAQMBVWZBZGPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c1-19-11-6-4-10(5-7-11)15-9-13-16-14(18-17-13)12-3-2-8-20-12/h2-8,15H,9H2,1H3,(H,16,17,18).
What are the key properties of N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxyaniline?
N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxyaniline has a molecular weight of 270.29 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxyaniline is sourced from PubChem (CID 39734358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).