N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1-thiophen-2-ylethanamine

C15H15FN4S — CID 47019361

IUPACN-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1-thiophen-2-ylethanamine
SMILESCC(NCc1ccc(-n2cncn2)c(F)c1)c1cccs1
InChIInChI=1S/C15H15FN4S/c1-11(15-3-2-6-21-15)18-8-12-4-5-14(13(16)7-12)20-10-17-9-19-20/h2-7,9-11,18H,8H2,1H3
InChIKeyYJLIYSTYDMDGIF-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.32
Rot. Bonds5

About N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1-thiophen-2-ylethanamine

N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1-thiophen-2-ylethanamine (PubChem CID 47019361) has the molecular formula C15H15FN4S and a molecular weight of 302.38 g/mol. Its IUPAC name is N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1-thiophen-2-ylethanamine.

Molecular Properties

Compound NameN-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1-thiophen-2-ylethanamine
PubChem CID47019361
Molecular FormulaC15H15FN4S
Molecular Weight302.38 g/mol
Exact Mass302.10
IUPAC NameN-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1-thiophen-2-ylethanamine
SMILESCC(NCc1ccc(-n2cncn2)c(F)c1)c1cccs1
InChIInChI=1S/C15H15FN4S/c1-11(15-3-2-6-21-15)18-8-12-4-5-14(13(16)7-12)20-10-17-9-19-20/h2-7,9-11,18H,8H2,1H3
InChIKeyYJLIYSTYDMDGIF-UHFFFAOYSA-N
XLogP3.32
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1-thiophen-2-ylethanamine?
The IUPAC name of N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1-thiophen-2-ylethanamine (CID 47019361) is N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1-thiophen-2-ylethanamine.
What is the SMILES notation for N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1-thiophen-2-ylethanamine?
The canonical SMILES for N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1-thiophen-2-ylethanamine is CC(NCc1ccc(-n2cncn2)c(F)c1)c1cccs1.
What is the InChIKey of N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1-thiophen-2-ylethanamine?
The InChIKey is YJLIYSTYDMDGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4S/c1-11(15-3-2-6-21-15)18-8-12-4-5-14(13(16)7-12)20-10-17-9-19-20/h2-7,9-11,18H,8H2,1H3.
What are the key properties of N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1-thiophen-2-ylethanamine?
N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1-thiophen-2-ylethanamine has a molecular weight of 302.38 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1-thiophen-2-ylethanamine is sourced from PubChem (CID 47019361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).