3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine

C10H11FN4OS — CID 2628652

IUPAC3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCOc1ccc(CSc2n[nH]c(N)n2)cc1F
InChIInChI=1S/C10H11FN4OS/c1-16-8-3-2-6(4-7(8)11)5-17-10-13-9(12)14-15-10/h2-4H,5H2,1H3,(H3,12,13,14,15)
InChIKeyZCVYFTLCUXFBIJ-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.83
Rot. Bonds4

About 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine

3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 2628652) has the molecular formula C10H11FN4OS and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID2628652
Molecular FormulaC10H11FN4OS
Molecular Weight254.29 g/mol
Exact Mass254.06
IUPAC Name3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCOc1ccc(CSc2n[nH]c(N)n2)cc1F
InChIInChI=1S/C10H11FN4OS/c1-16-8-3-2-6(4-7(8)11)5-17-10-13-9(12)14-15-10/h2-4H,5H2,1H3,(H3,12,13,14,15)
InChIKeyZCVYFTLCUXFBIJ-UHFFFAOYSA-N
XLogP1.83
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 2628652) is 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is COc1ccc(CSc2n[nH]c(N)n2)cc1F.
What is the InChIKey of 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is ZCVYFTLCUXFBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN4OS/c1-16-8-3-2-6(4-7(8)11)5-17-10-13-9(12)14-15-10/h2-4H,5H2,1H3,(H3,12,13,14,15).
What are the key properties of 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 254.29 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 2628652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).