3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine

C10H11FN4S — CID 827896

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
SMILESCc1nnc(SCc2ccc(F)cc2)n1N
InChIInChI=1S/C10H11FN4S/c1-7-13-14-10(15(7)12)16-6-8-2-4-9(11)5-3-8/h2-5H,6,12H2,1H3
InChIKeySBSJZVKLTRMMDQ-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.73
Rot. Bonds3

About 3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine

3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine (PubChem CID 827896) has the molecular formula C10H11FN4S and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
PubChem CID827896
Molecular FormulaC10H11FN4S
Molecular Weight238.29 g/mol
Exact Mass238.07
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
SMILESCc1nnc(SCc2ccc(F)cc2)n1N
InChIInChI=1S/C10H11FN4S/c1-7-13-14-10(15(7)12)16-6-8-2-4-9(11)5-3-8/h2-5H,6,12H2,1H3
InChIKeySBSJZVKLTRMMDQ-UHFFFAOYSA-N
XLogP1.73
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine (CID 827896) is 3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine is Cc1nnc(SCc2ccc(F)cc2)n1N.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine?
The InChIKey is SBSJZVKLTRMMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN4S/c1-7-13-14-10(15(7)12)16-6-8-2-4-9(11)5-3-8/h2-5H,6,12H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine?
3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine has a molecular weight of 238.29 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 827896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).