1-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine

C11H13FN4S — CID 104604304

IUPAC1-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine
SMILESCNCc1cc(F)ccc1Sc1ncnn1C
InChIInChI=1S/C11H13FN4S/c1-13-6-8-5-9(12)3-4-10(8)17-11-14-7-15-16(11)2/h3-5,7,13H,6H2,1-2H3
InChIKeyOWUOUHAWWVYFKU-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.82
Rot. Bonds4

About 1-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine

1-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine (PubChem CID 104604304) has the molecular formula C11H13FN4S and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine
PubChem CID104604304
Molecular FormulaC11H13FN4S
Molecular Weight252.32 g/mol
Exact Mass252.08
IUPAC Name1-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine
SMILESCNCc1cc(F)ccc1Sc1ncnn1C
InChIInChI=1S/C11H13FN4S/c1-13-6-8-5-9(12)3-4-10(8)17-11-14-7-15-16(11)2/h3-5,7,13H,6H2,1-2H3
InChIKeyOWUOUHAWWVYFKU-UHFFFAOYSA-N
XLogP1.82
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine (CID 104604304) is 1-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine is CNCc1cc(F)ccc1Sc1ncnn1C.
What is the InChIKey of 1-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine?
The InChIKey is OWUOUHAWWVYFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4S/c1-13-6-8-5-9(12)3-4-10(8)17-11-14-7-15-16(11)2/h3-5,7,13H,6H2,1-2H3.
What are the key properties of 1-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine?
1-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine has a molecular weight of 252.32 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 104604304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).