N-[(2-fluorophenyl)methyl]-2-methoxy-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]ethanamine

C18H21FN4O2S — CID 46998757

IUPACN-[(2-fluorophenyl)methyl]-2-methoxy-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]ethanamine
SMILESCOCCN(Cc1ccc(Sc2nncn2C)o1)Cc1ccccc1F
InChIInChI=1S/C18H21FN4O2S/c1-22-13-20-21-18(22)26-17-8-7-15(25-17)12-23(9-10-24-2)11-14-5-3-4-6-16(14)19/h3-8,13H,9-12H2,1-2H3
InChIKeyOAXRDZVRYRMPSA-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.35
Rot. Bonds9

About N-[(2-fluorophenyl)methyl]-2-methoxy-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]ethanamine

N-[(2-fluorophenyl)methyl]-2-methoxy-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]ethanamine (PubChem CID 46998757) has the molecular formula C18H21FN4O2S and a molecular weight of 376.46 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-2-methoxy-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-2-methoxy-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]ethanamine
PubChem CID46998757
Molecular FormulaC18H21FN4O2S
Molecular Weight376.46 g/mol
Exact Mass376.14
IUPAC NameN-[(2-fluorophenyl)methyl]-2-methoxy-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]ethanamine
SMILESCOCCN(Cc1ccc(Sc2nncn2C)o1)Cc1ccccc1F
InChIInChI=1S/C18H21FN4O2S/c1-22-13-20-21-18(22)26-17-8-7-15(25-17)12-23(9-10-24-2)11-14-5-3-4-6-16(14)19/h3-8,13H,9-12H2,1-2H3
InChIKeyOAXRDZVRYRMPSA-UHFFFAOYSA-N
XLogP3.35
TPSA56.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-2-methoxy-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]ethanamine?
The IUPAC name of N-[(2-fluorophenyl)methyl]-2-methoxy-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]ethanamine (CID 46998757) is N-[(2-fluorophenyl)methyl]-2-methoxy-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-2-methoxy-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]ethanamine?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-2-methoxy-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]ethanamine is COCCN(Cc1ccc(Sc2nncn2C)o1)Cc1ccccc1F.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-2-methoxy-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]ethanamine?
The InChIKey is OAXRDZVRYRMPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2S/c1-22-13-20-21-18(22)26-17-8-7-15(25-17)12-23(9-10-24-2)11-14-5-3-4-6-16(14)19/h3-8,13H,9-12H2,1-2H3.
What are the key properties of N-[(2-fluorophenyl)methyl]-2-methoxy-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]ethanamine?
N-[(2-fluorophenyl)methyl]-2-methoxy-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]ethanamine has a molecular weight of 376.46 g/mol, XLogP of 3.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-2-methoxy-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]ethanamine is sourced from PubChem (CID 46998757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).