N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine

C12H15FN4S — CID 104604267

IUPACN-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine
SMILESCCNCc1cc(F)ccc1Sc1ncnn1C
InChIInChI=1S/C12H15FN4S/c1-3-14-7-9-6-10(13)4-5-11(9)18-12-15-8-16-17(12)2/h4-6,8,14H,3,7H2,1-2H3
InChIKeyGMZHYCNLZPZHLP-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.21
Rot. Bonds5

About N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine

N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine (PubChem CID 104604267) has the molecular formula C12H15FN4S and a molecular weight of 266.34 g/mol. Its IUPAC name is N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine
PubChem CID104604267
Molecular FormulaC12H15FN4S
Molecular Weight266.34 g/mol
Exact Mass266.10
IUPAC NameN-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine
SMILESCCNCc1cc(F)ccc1Sc1ncnn1C
InChIInChI=1S/C12H15FN4S/c1-3-14-7-9-6-10(13)4-5-11(9)18-12-15-8-16-17(12)2/h4-6,8,14H,3,7H2,1-2H3
InChIKeyGMZHYCNLZPZHLP-UHFFFAOYSA-N
XLogP2.21
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine (CID 104604267) is N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine is CCNCc1cc(F)ccc1Sc1ncnn1C.
What is the InChIKey of N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine?
The InChIKey is GMZHYCNLZPZHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4S/c1-3-14-7-9-6-10(13)4-5-11(9)18-12-15-8-16-17(12)2/h4-6,8,14H,3,7H2,1-2H3.
What are the key properties of N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine?
N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine has a molecular weight of 266.34 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 104604267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).