3-fluoro-N-(1-thiophen-2-ylpropyl)-4-(1,2,4-triazol-1-yl)aniline

C15H15FN4S — CID 60934191

IUPAC3-fluoro-N-(1-thiophen-2-ylpropyl)-4-(1,2,4-triazol-1-yl)aniline
SMILESCCC(Nc1ccc(-n2cncn2)c(F)c1)c1cccs1
InChIInChI=1S/C15H15FN4S/c1-2-13(15-4-3-7-21-15)19-11-5-6-14(12(16)8-11)20-10-17-9-18-20/h3-10,13,19H,2H2,1H3
InChIKeyHCTBOZWMAVTYLE-UHFFFAOYSA-N
MW302.38 g/mol
LogP4.03
Rot. Bonds5

About 3-fluoro-N-(1-thiophen-2-ylpropyl)-4-(1,2,4-triazol-1-yl)aniline

3-fluoro-N-(1-thiophen-2-ylpropyl)-4-(1,2,4-triazol-1-yl)aniline (PubChem CID 60934191) has the molecular formula C15H15FN4S and a molecular weight of 302.38 g/mol. Its IUPAC name is 3-fluoro-N-(1-thiophen-2-ylpropyl)-4-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name3-fluoro-N-(1-thiophen-2-ylpropyl)-4-(1,2,4-triazol-1-yl)aniline
PubChem CID60934191
Molecular FormulaC15H15FN4S
Molecular Weight302.38 g/mol
Exact Mass302.10
IUPAC Name3-fluoro-N-(1-thiophen-2-ylpropyl)-4-(1,2,4-triazol-1-yl)aniline
SMILESCCC(Nc1ccc(-n2cncn2)c(F)c1)c1cccs1
InChIInChI=1S/C15H15FN4S/c1-2-13(15-4-3-7-21-15)19-11-5-6-14(12(16)8-11)20-10-17-9-18-20/h3-10,13,19H,2H2,1H3
InChIKeyHCTBOZWMAVTYLE-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(1-thiophen-2-ylpropyl)-4-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of 3-fluoro-N-(1-thiophen-2-ylpropyl)-4-(1,2,4-triazol-1-yl)aniline (CID 60934191) is 3-fluoro-N-(1-thiophen-2-ylpropyl)-4-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 3-fluoro-N-(1-thiophen-2-ylpropyl)-4-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 3-fluoro-N-(1-thiophen-2-ylpropyl)-4-(1,2,4-triazol-1-yl)aniline is CCC(Nc1ccc(-n2cncn2)c(F)c1)c1cccs1.
What is the InChIKey of 3-fluoro-N-(1-thiophen-2-ylpropyl)-4-(1,2,4-triazol-1-yl)aniline?
The InChIKey is HCTBOZWMAVTYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4S/c1-2-13(15-4-3-7-21-15)19-11-5-6-14(12(16)8-11)20-10-17-9-18-20/h3-10,13,19H,2H2,1H3.
What are the key properties of 3-fluoro-N-(1-thiophen-2-ylpropyl)-4-(1,2,4-triazol-1-yl)aniline?
3-fluoro-N-(1-thiophen-2-ylpropyl)-4-(1,2,4-triazol-1-yl)aniline has a molecular weight of 302.38 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(1-thiophen-2-ylpropyl)-4-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 60934191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).