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

C12H15FN4S — CID 63531877

IUPAC(1R)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorophenyl]ethanamine
SMILESCc1nnc(Sc2ccc(F)cc2[C@@H](C)N)n1C
InChIInChI=1S/C12H15FN4S/c1-7(14)10-6-9(13)4-5-11(10)18-12-16-15-8(2)17(12)3/h4-7H,14H2,1-3H3/t7-/m1/s1
InChIKeyYPPDFNXWNRTZHN-SSDOTTSWSA-N
MW266.35 g/mol
LogP2.43
Rot. Bonds3

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

(1R)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorophenyl]ethanamine (PubChem CID 63531877) has the molecular formula C12H15FN4S and a molecular weight of 266.35 g/mol. Its IUPAC name is (1R)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorophenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorophenyl]ethanamine
PubChem CID63531877
Molecular FormulaC12H15FN4S
Molecular Weight266.35 g/mol
Exact Mass266.10
IUPAC Name(1R)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorophenyl]ethanamine
SMILESCc1nnc(Sc2ccc(F)cc2[C@@H](C)N)n1C
InChIInChI=1S/C12H15FN4S/c1-7(14)10-6-9(13)4-5-11(10)18-12-16-15-8(2)17(12)3/h4-7H,14H2,1-3H3/t7-/m1/s1
InChIKeyYPPDFNXWNRTZHN-SSDOTTSWSA-N
XLogP2.43
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorophenyl]ethanamine?
The IUPAC name of (1R)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorophenyl]ethanamine (CID 63531877) is (1R)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorophenyl]ethanamine.
What is the SMILES notation for (1R)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorophenyl]ethanamine?
The canonical SMILES for (1R)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorophenyl]ethanamine is Cc1nnc(Sc2ccc(F)cc2[C@@H](C)N)n1C.
What is the InChIKey of (1R)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorophenyl]ethanamine?
The InChIKey is YPPDFNXWNRTZHN-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H15FN4S/c1-7(14)10-6-9(13)4-5-11(10)18-12-16-15-8(2)17(12)3/h4-7H,14H2,1-3H3/t7-/m1/s1.
What are the key properties of (1R)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorophenyl]ethanamine?
(1R)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorophenyl]ethanamine has a molecular weight of 266.35 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorophenyl]ethanamine is sourced from PubChem (CID 63531877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).