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

C12H15FN4S — CID 63805813

IUPACN-[[3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(Sc2nncn2C)c(F)c1
InChIInChI=1S/C12H15FN4S/c1-3-14-7-9-4-5-11(10(13)6-9)18-12-16-15-8-17(12)2/h4-6,8,14H,3,7H2,1-2H3
InChIKeyRWUMUVGFABQTRS-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.21
Rot. Bonds5

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

N-[[3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine (PubChem CID 63805813) has the molecular formula C12H15FN4S and a molecular weight of 266.34 g/mol. Its IUPAC name is N-[[3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine
PubChem CID63805813
Molecular FormulaC12H15FN4S
Molecular Weight266.34 g/mol
Exact Mass266.10
IUPAC NameN-[[3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(Sc2nncn2C)c(F)c1
InChIInChI=1S/C12H15FN4S/c1-3-14-7-9-4-5-11(10(13)6-9)18-12-16-15-8-17(12)2/h4-6,8,14H,3,7H2,1-2H3
InChIKeyRWUMUVGFABQTRS-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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Related Compounds

N-[[3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine
CID 63805463
N-[[3,5-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 63805466
N-[[3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine
CID 55239462
2-[4-(ethylaminomethyl)-2-fluorophenyl]sulfanylpyrimidine-4,6-diamine
CID 63813912
N-[[4-(4-chlorophenyl)sulfanyl-3-fluorophenyl]methyl]ethanamine
CID 63805033
N-[[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine
CID 81159845
N-[(3-fluoro-4-propan-2-ylsulfanylphenyl)methyl]ethanamine
CID 63808238
N-[(3-fluoro-4-pyridin-2-ylsulfanylphenyl)methyl]ethanamine
CID 63806325
N-[[3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 63805045
N-[[4-(2,5-dichlorophenyl)sulfanyl-3-fluorophenyl]methyl]ethanamine
CID 63805067
N-[[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]ethanamine
CID 63813747
N-[(3-fluoro-4-thiophen-2-ylsulfanylphenyl)methyl]ethanamine
CID 63804996

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine (CID 63805813) is N-[[3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine is CCNCc1ccc(Sc2nncn2C)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine?
The InChIKey is RWUMUVGFABQTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4S/c1-3-14-7-9-4-5-11(10(13)6-9)18-12-16-15-8-17(12)2/h4-6,8,14H,3,7H2,1-2H3.
What are the key properties of N-[[3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine?
N-[[3-fluoro-4-[(4-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-[[3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 63805813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).