(1R)-1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-(5-fluoro-2-pyridinyl)ethanamine

C12H16FN5S — CID 59438743

IUPAC(1R)-1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-(5-fluoro-2-pyridinyl)ethanamine
SMILESCCn1c(SC)nnc1[C@H](N)Cc1ccc(F)cn1
InChIInChI=1S/C12H16FN5S/c1-3-18-11(16-17-12(18)19-2)10(14)6-9-5-4-8(13)7-15-9/h4-5,7,10H,3,6,14H2,1-2H3/t10-/m1/s1
InChIKeyYQQSNJKKBXKNGC-SNVBAGLBSA-N
MW281.36 g/mol
LogP1.80
Rot. Bonds5

About (1R)-1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-(5-fluoro-2-pyridinyl)ethanamine

(1R)-1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-(5-fluoro-2-pyridinyl)ethanamine (PubChem CID 59438743) has the molecular formula C12H16FN5S and a molecular weight of 281.36 g/mol. Its IUPAC name is (1R)-1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-(5-fluoro-2-pyridinyl)ethanamine.

Molecular Properties

Compound Name(1R)-1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-(5-fluoro-2-pyridinyl)ethanamine
PubChem CID59438743
Molecular FormulaC12H16FN5S
Molecular Weight281.36 g/mol
Exact Mass281.11
IUPAC Name(1R)-1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-(5-fluoro-2-pyridinyl)ethanamine
SMILESCCn1c(SC)nnc1[C@H](N)Cc1ccc(F)cn1
InChIInChI=1S/C12H16FN5S/c1-3-18-11(16-17-12(18)19-2)10(14)6-9-5-4-8(13)7-15-9/h4-5,7,10H,3,6,14H2,1-2H3/t10-/m1/s1
InChIKeyYQQSNJKKBXKNGC-SNVBAGLBSA-N
XLogP1.80
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-(5-fluoro-2-pyridinyl)ethanamine?
The IUPAC name of (1R)-1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-(5-fluoro-2-pyridinyl)ethanamine (CID 59438743) is (1R)-1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-(5-fluoro-2-pyridinyl)ethanamine.
What is the SMILES notation for (1R)-1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-(5-fluoro-2-pyridinyl)ethanamine?
The canonical SMILES for (1R)-1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-(5-fluoro-2-pyridinyl)ethanamine is CCn1c(SC)nnc1[C@H](N)Cc1ccc(F)cn1.
What is the InChIKey of (1R)-1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-(5-fluoro-2-pyridinyl)ethanamine?
The InChIKey is YQQSNJKKBXKNGC-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16FN5S/c1-3-18-11(16-17-12(18)19-2)10(14)6-9-5-4-8(13)7-15-9/h4-5,7,10H,3,6,14H2,1-2H3/t10-/m1/s1.
What are the key properties of (1R)-1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-(5-fluoro-2-pyridinyl)ethanamine?
(1R)-1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-(5-fluoro-2-pyridinyl)ethanamine has a molecular weight of 281.36 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-(5-fluoro-2-pyridinyl)ethanamine is sourced from PubChem (CID 59438743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).