N-(1-benzofuran-2-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine

C14H16N4O — CID 55201328

IUPACN-(1-benzofuran-2-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnnc1CCNCc1cc2ccccc2o1
InChIInChI=1S/C14H16N4O/c1-18-10-16-17-14(18)6-7-15-9-12-8-11-4-2-3-5-13(11)19-12/h2-5,8,10,15H,6-7,9H2,1H3
InChIKeyWQCHURTXFLWHQB-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.89
Rot. Bonds5

About N-(1-benzofuran-2-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine

N-(1-benzofuran-2-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 55201328) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is N-(1-benzofuran-2-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-(1-benzofuran-2-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID55201328
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC NameN-(1-benzofuran-2-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnnc1CCNCc1cc2ccccc2o1
InChIInChI=1S/C14H16N4O/c1-18-10-16-17-14(18)6-7-15-9-12-8-11-4-2-3-5-13(11)19-12/h2-5,8,10,15H,6-7,9H2,1H3
InChIKeyWQCHURTXFLWHQB-UHFFFAOYSA-N
XLogP1.89
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4,5-dibromofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 55202670
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 82759810
N-[(5-chlorofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332265
2-(4-methyl-1,2,4-triazol-3-yl)-N-(naphthalen-1-ylmethyl)ethanamine
CID 63328798
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332180
1-(1-benzofuran-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 54896039
2-[3-(1-benzofuran-2-yl)propanoylamino]-3-(4-methyl-1,2,4-triazol-3-yl)propanoic acid
CID 166358245
N-[(2,6-dichlorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63329248
N-(1-benzofuran-2-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 29276863
N-[(3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63329024
N-(1-benzofuran-2-ylmethyl)-3-imidazol-1-ylpropan-1-amine
CID 28833124
N-[(4-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63328885

Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-2-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-(1-benzofuran-2-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (CID 55201328) is N-(1-benzofuran-2-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-(1-benzofuran-2-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-(1-benzofuran-2-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is Cn1cnnc1CCNCc1cc2ccccc2o1.
What is the InChIKey of N-(1-benzofuran-2-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is WQCHURTXFLWHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-18-10-16-17-14(18)6-7-15-9-12-8-11-4-2-3-5-13(11)19-12/h2-5,8,10,15H,6-7,9H2,1H3.
What are the key properties of N-(1-benzofuran-2-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
N-(1-benzofuran-2-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 256.31 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-2-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 55201328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).