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

C12H15FN4S — CID 734740

IUPAC3-[(2-fluorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine
SMILESCCCc1nnc(SCc2ccccc2F)n1N
InChIInChI=1S/C12H15FN4S/c1-2-5-11-15-16-12(17(11)14)18-8-9-6-3-4-7-10(9)13/h3-4,6-7H,2,5,8,14H2,1H3
InChIKeyGPBOHCFZHRQXMR-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.38
Rot. Bonds5

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

3-[(2-fluorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine (PubChem CID 734740) has the molecular formula C12H15FN4S and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine
PubChem CID734740
Molecular FormulaC12H15FN4S
Molecular Weight266.34 g/mol
Exact Mass266.10
IUPAC Name3-[(2-fluorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine
SMILESCCCc1nnc(SCc2ccccc2F)n1N
InChIInChI=1S/C12H15FN4S/c1-2-5-11-15-16-12(17(11)14)18-8-9-6-3-4-7-10(9)13/h3-4,6-7H,2,5,8,14H2,1H3
InChIKeyGPBOHCFZHRQXMR-UHFFFAOYSA-N
XLogP2.38
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine (CID 734740) is 3-[(2-fluorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(2-fluorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(2-fluorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine is CCCc1nnc(SCc2ccccc2F)n1N.
What is the InChIKey of 3-[(2-fluorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine?
The InChIKey is GPBOHCFZHRQXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4S/c1-2-5-11-15-16-12(17(11)14)18-8-9-6-3-4-7-10(9)13/h3-4,6-7H,2,5,8,14H2,1H3.
What are the key properties of 3-[(2-fluorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine?
3-[(2-fluorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine has a molecular weight of 266.34 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 734740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).