N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine

C17H18N6OS — CID 42290992

IUPACN-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
SMILESCn1cnnc1SCCNCc1cn[nH]c1-c1cc2ccccc2o1
InChIInChI=1S/C17H18N6OS/c1-23-11-20-22-17(23)25-7-6-18-9-13-10-19-21-16(13)15-8-12-4-2-3-5-14(12)24-15/h2-5,8,10-11,18H,6-7,9H2,1H3,(H,19,21)
InChIKeyWNDTYJUCAMMAEJ-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.83
Rot. Bonds7

About N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine

N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine (PubChem CID 42290992) has the molecular formula C17H18N6OS and a molecular weight of 354.44 g/mol. Its IUPAC name is N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
PubChem CID42290992
Molecular FormulaC17H18N6OS
Molecular Weight354.44 g/mol
Exact Mass354.13
IUPAC NameN-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
SMILESCn1cnnc1SCCNCc1cn[nH]c1-c1cc2ccccc2o1
InChIInChI=1S/C17H18N6OS/c1-23-11-20-22-17(23)25-7-6-18-9-13-10-19-21-16(13)15-8-12-4-2-3-5-14(12)24-15/h2-5,8,10-11,18H,6-7,9H2,1H3,(H,19,21)
InChIKeyWNDTYJUCAMMAEJ-UHFFFAOYSA-N
XLogP2.83
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-2-thiophen-2-ylethanamine
CID 25285777
1-[3-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methylamino]propyl]pyrrolidin-2-one
CID 86808888
N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine
CID 47611099
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-2-ylmethyl)ethanamine
CID 62576622
N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1-pyrazol-1-ylpropan-2-amine
CID 166180902
3-[[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methylamino]methyl]-N-propylbenzamide
CID 47617409
N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1-ethylpiperidin-4-amine
CID 47611512
N-(1-benzofuran-2-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 55201328
2-(4-methyl-1,2,4-triazol-3-yl)-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]ethanamine
CID 63332274
N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)methanamine
CID 29151725
N-[[5-(5-bromo-1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79490651
N-[[2-(1-benzofuran-2-yl)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
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Frequently Asked Questions

What is the IUPAC name of N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The IUPAC name of N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine (CID 42290992) is N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine.
What is the SMILES notation for N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The canonical SMILES for N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine is Cn1cnnc1SCCNCc1cn[nH]c1-c1cc2ccccc2o1.
What is the InChIKey of N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The InChIKey is WNDTYJUCAMMAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6OS/c1-23-11-20-22-17(23)25-7-6-18-9-13-10-19-21-16(13)15-8-12-4-2-3-5-14(12)24-15/h2-5,8,10-11,18H,6-7,9H2,1H3,(H,19,21).
What are the key properties of N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine has a molecular weight of 354.44 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine is sourced from PubChem (CID 42290992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).