1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylmethanamine

C10H11FN4S — CID 63805236

IUPAC1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Sc2ncn[nH]2)c(F)c1
InChIInChI=1S/C10H11FN4S/c1-12-5-7-2-3-9(8(11)4-7)16-10-13-6-14-15-10/h2-4,6,12H,5H2,1H3,(H,13,14,15)
InChIKeyNKBQDUQHGIIGBV-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.81
Rot. Bonds4

About 1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylmethanamine

1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylmethanamine (PubChem CID 63805236) has the molecular formula C10H11FN4S and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylmethanamine
PubChem CID63805236
Molecular FormulaC10H11FN4S
Molecular Weight238.29 g/mol
Exact Mass238.07
IUPAC Name1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Sc2ncn[nH]2)c(F)c1
InChIInChI=1S/C10H11FN4S/c1-12-5-7-2-3-9(8(11)4-7)16-10-13-6-14-15-10/h2-4,6,12H,5H2,1H3,(H,13,14,15)
InChIKeyNKBQDUQHGIIGBV-UHFFFAOYSA-N
XLogP1.81
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylmethanamine (CID 63805236) is 1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylmethanamine is CNCc1ccc(Sc2ncn[nH]2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylmethanamine?
The InChIKey is NKBQDUQHGIIGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN4S/c1-12-5-7-2-3-9(8(11)4-7)16-10-13-6-14-15-10/h2-4,6,12H,5H2,1H3,(H,13,14,15).
What are the key properties of 1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylmethanamine?
1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylmethanamine has a molecular weight of 238.29 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 63805236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).