N-[2-fluoro-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]aniline

C14H13FN4OS — CID 123575761

IUPACN-[2-fluoro-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]aniline
SMILESFC(CNc1ccccc1)Sc1n[nH]c(-c2ccco2)n1
InChIInChI=1S/C14H13FN4OS/c15-12(9-16-10-5-2-1-3-6-10)21-14-17-13(18-19-14)11-7-4-8-20-11/h1-8,12,16H,9H2,(H,17,18,19)
InChIKeyHLMKTVQVHUOMOL-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.56
Rot. Bonds6

About N-[2-fluoro-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]aniline

N-[2-fluoro-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]aniline (PubChem CID 123575761) has the molecular formula C14H13FN4OS and a molecular weight of 304.35 g/mol. Its IUPAC name is N-[2-fluoro-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]aniline.

Molecular Properties

Compound NameN-[2-fluoro-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]aniline
PubChem CID123575761
Molecular FormulaC14H13FN4OS
Molecular Weight304.35 g/mol
Exact Mass304.08
IUPAC NameN-[2-fluoro-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]aniline
SMILESFC(CNc1ccccc1)Sc1n[nH]c(-c2ccco2)n1
InChIInChI=1S/C14H13FN4OS/c15-12(9-16-10-5-2-1-3-6-10)21-14-17-13(18-19-14)11-7-4-8-20-11/h1-8,12,16H,9H2,(H,17,18,19)
InChIKeyHLMKTVQVHUOMOL-UHFFFAOYSA-N
XLogP3.56
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-fluoro-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]aniline?
The IUPAC name of N-[2-fluoro-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]aniline (CID 123575761) is N-[2-fluoro-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]aniline.
What is the SMILES notation for N-[2-fluoro-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]aniline?
The canonical SMILES for N-[2-fluoro-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]aniline is FC(CNc1ccccc1)Sc1n[nH]c(-c2ccco2)n1.
What is the InChIKey of N-[2-fluoro-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]aniline?
The InChIKey is HLMKTVQVHUOMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4OS/c15-12(9-16-10-5-2-1-3-6-10)21-14-17-13(18-19-14)11-7-4-8-20-11/h1-8,12,16H,9H2,(H,17,18,19).
What are the key properties of N-[2-fluoro-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]aniline?
N-[2-fluoro-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]aniline has a molecular weight of 304.35 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]aniline is sourced from PubChem (CID 123575761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).