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

C11H13FN4S — CID 104604331

IUPAC1-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Sc2ncnn2C)c(F)c1
InChIInChI=1S/C11H13FN4S/c1-13-6-8-3-4-10(9(12)5-8)17-11-14-7-15-16(11)2/h3-5,7,13H,6H2,1-2H3
InChIKeyABOGCEKWCGZJIL-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.82
Rot. Bonds4

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

1-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine (PubChem CID 104604331) has the molecular formula C11H13FN4S and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine
PubChem CID104604331
Molecular FormulaC11H13FN4S
Molecular Weight252.32 g/mol
Exact Mass252.08
IUPAC Name1-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Sc2ncnn2C)c(F)c1
InChIInChI=1S/C11H13FN4S/c1-13-6-8-3-4-10(9(12)5-8)17-11-14-7-15-16(11)2/h3-5,7,13H,6H2,1-2H3
InChIKeyABOGCEKWCGZJIL-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine (CID 104604331) is 1-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine is CNCc1ccc(Sc2ncnn2C)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine?
The InChIKey is ABOGCEKWCGZJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4S/c1-13-6-8-3-4-10(9(12)5-8)17-11-14-7-15-16(11)2/h3-5,7,13H,6H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine?
1-[3-fluoro-4-[(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-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 104604331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).