(1R)-1-[2-methoxy-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine

C12H16N4OS — CID 113389119

IUPAC(1R)-1-[2-methoxy-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
SMILESCOc1cccc(Sc2nncn2C)c1[C@@H](C)N
InChIInChI=1S/C12H16N4OS/c1-8(13)11-9(17-3)5-4-6-10(11)18-12-15-14-7-16(12)2/h4-8H,13H2,1-3H3/t8-/m1/s1
InChIKeyQZYJSBZYLWUOEC-MRVPVSSYSA-N
MW264.35 g/mol
LogP1.99
Rot. Bonds4

About (1R)-1-[2-methoxy-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine

(1R)-1-[2-methoxy-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine (PubChem CID 113389119) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is (1R)-1-[2-methoxy-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[2-methoxy-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
PubChem CID113389119
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name(1R)-1-[2-methoxy-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
SMILESCOc1cccc(Sc2nncn2C)c1[C@@H](C)N
InChIInChI=1S/C12H16N4OS/c1-8(13)11-9(17-3)5-4-6-10(11)18-12-15-14-7-16(12)2/h4-8H,13H2,1-3H3/t8-/m1/s1
InChIKeyQZYJSBZYLWUOEC-MRVPVSSYSA-N
XLogP1.99
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-methoxy-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
The IUPAC name of (1R)-1-[2-methoxy-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine (CID 113389119) is (1R)-1-[2-methoxy-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine.
What is the SMILES notation for (1R)-1-[2-methoxy-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
The canonical SMILES for (1R)-1-[2-methoxy-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine is COc1cccc(Sc2nncn2C)c1[C@@H](C)N.
What is the InChIKey of (1R)-1-[2-methoxy-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
The InChIKey is QZYJSBZYLWUOEC-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-8(13)11-9(17-3)5-4-6-10(11)18-12-15-14-7-16(12)2/h4-8H,13H2,1-3H3/t8-/m1/s1.
What are the key properties of (1R)-1-[2-methoxy-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
(1R)-1-[2-methoxy-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine has a molecular weight of 264.35 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-methoxy-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine is sourced from PubChem (CID 113389119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).