1-[2-fluoro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine

C12H15FN4S — CID 114066525

IUPAC1-[2-fluoro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine
SMILESCc1nc(Sc2cccc(F)c2CC(C)N)n[nH]1
InChIInChI=1S/C12H15FN4S/c1-7(14)6-9-10(13)4-3-5-11(9)18-12-15-8(2)16-17-12/h3-5,7H,6,14H2,1-2H3,(H,15,16,17)
InChIKeyYKHXLNFDFBFPNA-UHFFFAOYSA-N
MW266.35 g/mol
LogP2.29
Rot. Bonds4

About 1-[2-fluoro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine

1-[2-fluoro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine (PubChem CID 114066525) has the molecular formula C12H15FN4S and a molecular weight of 266.35 g/mol. Its IUPAC name is 1-[2-fluoro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[2-fluoro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine
PubChem CID114066525
Molecular FormulaC12H15FN4S
Molecular Weight266.35 g/mol
Exact Mass266.10
IUPAC Name1-[2-fluoro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine
SMILESCc1nc(Sc2cccc(F)c2CC(C)N)n[nH]1
InChIInChI=1S/C12H15FN4S/c1-7(14)6-9-10(13)4-3-5-11(9)18-12-15-8(2)16-17-12/h3-5,7H,6,14H2,1-2H3,(H,15,16,17)
InChIKeyYKHXLNFDFBFPNA-UHFFFAOYSA-N
XLogP2.29
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

1-[2-fluoro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 61347453
[2-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine
CID 62497328
(1S)-1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine
CID 113358898
2-ethoxy-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
CID 113392904
1-(2-fluorophenyl)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine
CID 55019046
2-amino-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide
CID 112675187
1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 61347262
1-[2-chloro-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]propan-2-amine
CID 65040999
1-[5-bromo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 82969842
2-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 62497910
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine
CID 64626134
1-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42092034

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine?
The IUPAC name of 1-[2-fluoro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine (CID 114066525) is 1-[2-fluoro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine.
What is the SMILES notation for 1-[2-fluoro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine?
The canonical SMILES for 1-[2-fluoro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine is Cc1nc(Sc2cccc(F)c2CC(C)N)n[nH]1.
What is the InChIKey of 1-[2-fluoro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine?
The InChIKey is YKHXLNFDFBFPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4S/c1-7(14)6-9-10(13)4-3-5-11(9)18-12-15-8(2)16-17-12/h3-5,7H,6,14H2,1-2H3,(H,15,16,17).
What are the key properties of 1-[2-fluoro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine?
1-[2-fluoro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine has a molecular weight of 266.35 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine is sourced from PubChem (CID 114066525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).