3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

C14H19FN4OS — CID 62882334

IUPAC3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(N)C(Sc1n[nH]c(=O)n1C(C)C)c1ccccc1F
InChIInChI=1S/C14H19FN4OS/c1-8(2)19-13(20)17-18-14(19)21-12(9(3)16)10-6-4-5-7-11(10)15/h4-9,12H,16H2,1-3H3,(H,17,20)
InChIKeyQJEVBUYMDWAIQW-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.47
Rot. Bonds5

About 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 62882334) has the molecular formula C14H19FN4OS and a molecular weight of 310.40 g/mol. Its IUPAC name is 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID62882334
Molecular FormulaC14H19FN4OS
Molecular Weight310.40 g/mol
Exact Mass310.13
IUPAC Name3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(N)C(Sc1n[nH]c(=O)n1C(C)C)c1ccccc1F
InChIInChI=1S/C14H19FN4OS/c1-8(2)19-13(20)17-18-14(19)21-12(9(3)16)10-6-4-5-7-11(10)15/h4-9,12H,16H2,1-3H3,(H,17,20)
InChIKeyQJEVBUYMDWAIQW-UHFFFAOYSA-N
XLogP2.47
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one 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 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 62882334) is 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(N)C(Sc1n[nH]c(=O)n1C(C)C)c1ccccc1F.
What is the InChIKey of 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is QJEVBUYMDWAIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4OS/c1-8(2)19-13(20)17-18-14(19)21-12(9(3)16)10-6-4-5-7-11(10)15/h4-9,12H,16H2,1-3H3,(H,17,20).
What are the key properties of 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 310.40 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).