1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]-N-methylethanamine

C13H17FN4S — CID 63533068

IUPAC1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]-N-methylethanamine
SMILESCNC(C)c1c(F)cccc1Sc1nnc(C)n1C
InChIInChI=1S/C13H17FN4S/c1-8(15-3)12-10(14)6-5-7-11(12)19-13-17-16-9(2)18(13)4/h5-8,15H,1-4H3
InChIKeyUWUJRDHDICSJST-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.69
Rot. Bonds4

About 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]-N-methylethanamine

1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]-N-methylethanamine (PubChem CID 63533068) has the molecular formula C13H17FN4S and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]-N-methylethanamine
PubChem CID63533068
Molecular FormulaC13H17FN4S
Molecular Weight280.37 g/mol
Exact Mass280.12
IUPAC Name1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]-N-methylethanamine
SMILESCNC(C)c1c(F)cccc1Sc1nnc(C)n1C
InChIInChI=1S/C13H17FN4S/c1-8(15-3)12-10(14)6-5-7-11(12)19-13-17-16-9(2)18(13)4/h5-8,15H,1-4H3
InChIKeyUWUJRDHDICSJST-UHFFFAOYSA-N
XLogP2.69
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]-N-methylethanamine?
The IUPAC name of 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]-N-methylethanamine (CID 63533068) is 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]-N-methylethanamine.
What is the SMILES notation for 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]-N-methylethanamine?
The canonical SMILES for 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]-N-methylethanamine is CNC(C)c1c(F)cccc1Sc1nnc(C)n1C.
What is the InChIKey of 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]-N-methylethanamine?
The InChIKey is UWUJRDHDICSJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4S/c1-8(15-3)12-10(14)6-5-7-11(12)19-13-17-16-9(2)18(13)4/h5-8,15H,1-4H3.
What are the key properties of 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]-N-methylethanamine?
1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]-N-methylethanamine has a molecular weight of 280.37 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]-N-methylethanamine is sourced from PubChem (CID 63533068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).