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

C11H13FN4S — CID 79517455

IUPAC[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]methanamine
SMILESCc1nnc(Sc2cccc(F)c2CN)n1C
InChIInChI=1S/C11H13FN4S/c1-7-14-15-11(16(7)2)17-10-5-3-4-9(12)8(10)6-13/h3-5H,6,13H2,1-2H3
InChIKeyNOFKKYFILIELCA-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.87
Rot. Bonds3

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

[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]methanamine (PubChem CID 79517455) has the molecular formula C11H13FN4S and a molecular weight of 252.32 g/mol. Its IUPAC name is [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]methanamine.

Molecular Properties

Compound Name[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]methanamine
PubChem CID79517455
Molecular FormulaC11H13FN4S
Molecular Weight252.32 g/mol
Exact Mass252.08
IUPAC Name[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]methanamine
SMILESCc1nnc(Sc2cccc(F)c2CN)n1C
InChIInChI=1S/C11H13FN4S/c1-7-14-15-11(16(7)2)17-10-5-3-4-9(12)8(10)6-13/h3-5H,6,13H2,1-2H3
InChIKeyNOFKKYFILIELCA-UHFFFAOYSA-N
XLogP1.87
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]methanamine?
The IUPAC name of [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]methanamine (CID 79517455) is [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]methanamine.
What is the SMILES notation for [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]methanamine?
The canonical SMILES for [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]methanamine is Cc1nnc(Sc2cccc(F)c2CN)n1C.
What is the InChIKey of [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]methanamine?
The InChIKey is NOFKKYFILIELCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4S/c1-7-14-15-11(16(7)2)17-10-5-3-4-9(12)8(10)6-13/h3-5H,6,13H2,1-2H3.
What are the key properties of [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]methanamine?
[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]methanamine has a molecular weight of 252.32 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]methanamine is sourced from PubChem (CID 79517455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).