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

C14H13FN4S — CID 60934536

IUPAC3-fluoro-N-(1-thiophen-2-ylethyl)-4-(1,2,4-triazol-1-yl)aniline
SMILESCC(Nc1ccc(-n2cncn2)c(F)c1)c1cccs1
InChIInChI=1S/C14H13FN4S/c1-10(14-3-2-6-20-14)18-11-4-5-13(12(15)7-11)19-9-16-8-17-19/h2-10,18H,1H3
InChIKeySVBVURVJNNBYBC-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.64
Rot. Bonds4

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

3-fluoro-N-(1-thiophen-2-ylethyl)-4-(1,2,4-triazol-1-yl)aniline (PubChem CID 60934536) has the molecular formula C14H13FN4S and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-fluoro-N-(1-thiophen-2-ylethyl)-4-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name3-fluoro-N-(1-thiophen-2-ylethyl)-4-(1,2,4-triazol-1-yl)aniline
PubChem CID60934536
Molecular FormulaC14H13FN4S
Molecular Weight288.35 g/mol
Exact Mass288.08
IUPAC Name3-fluoro-N-(1-thiophen-2-ylethyl)-4-(1,2,4-triazol-1-yl)aniline
SMILESCC(Nc1ccc(-n2cncn2)c(F)c1)c1cccs1
InChIInChI=1S/C14H13FN4S/c1-10(14-3-2-6-20-14)18-11-4-5-13(12(15)7-11)19-9-16-8-17-19/h2-10,18H,1H3
InChIKeySVBVURVJNNBYBC-UHFFFAOYSA-N
XLogP3.64
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.64
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-ylethyl)-4-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of 3-fluoro-N-(1-thiophen-2-ylethyl)-4-(1,2,4-triazol-1-yl)aniline (CID 60934536) is 3-fluoro-N-(1-thiophen-2-ylethyl)-4-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 3-fluoro-N-(1-thiophen-2-ylethyl)-4-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 3-fluoro-N-(1-thiophen-2-ylethyl)-4-(1,2,4-triazol-1-yl)aniline is CC(Nc1ccc(-n2cncn2)c(F)c1)c1cccs1.
What is the InChIKey of 3-fluoro-N-(1-thiophen-2-ylethyl)-4-(1,2,4-triazol-1-yl)aniline?
The InChIKey is SVBVURVJNNBYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4S/c1-10(14-3-2-6-20-14)18-11-4-5-13(12(15)7-11)19-9-16-8-17-19/h2-10,18H,1H3.
What are the key properties of 3-fluoro-N-(1-thiophen-2-ylethyl)-4-(1,2,4-triazol-1-yl)aniline?
3-fluoro-N-(1-thiophen-2-ylethyl)-4-(1,2,4-triazol-1-yl)aniline has a molecular weight of 288.35 g/mol, XLogP of 3.64, 4 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-ylethyl)-4-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 60934536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).