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

C14H19FN4OS — CID 62882146

IUPAC3-[2-amino-1-(3-fluorophenyl)propyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SC(c2cccc(F)c2)C(C)N)n[nH]c1=O
InChIInChI=1S/C14H19FN4OS/c1-3-7-19-13(20)17-18-14(19)21-12(9(2)16)10-5-4-6-11(15)8-10/h4-6,8-9,12H,3,7,16H2,1-2H3,(H,17,20)
InChIKeyNCEMIYCATSTXQT-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.30
Rot. Bonds6

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

3-[2-amino-1-(3-fluorophenyl)propyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 62882146) has the molecular formula C14H19FN4OS and a molecular weight of 310.40 g/mol. Its IUPAC name is 3-[2-amino-1-(3-fluorophenyl)propyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-amino-1-(3-fluorophenyl)propyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID62882146
Molecular FormulaC14H19FN4OS
Molecular Weight310.40 g/mol
Exact Mass310.13
IUPAC Name3-[2-amino-1-(3-fluorophenyl)propyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SC(c2cccc(F)c2)C(C)N)n[nH]c1=O
InChIInChI=1S/C14H19FN4OS/c1-3-7-19-13(20)17-18-14(19)21-12(9(2)16)10-5-4-6-11(15)8-10/h4-6,8-9,12H,3,7,16H2,1-2H3,(H,17,20)
InChIKeyNCEMIYCATSTXQT-UHFFFAOYSA-N
XLogP2.30
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-(3-fluorophenyl)propyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-amino-1-(3-fluorophenyl)propyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 62882146) is 3-[2-amino-1-(3-fluorophenyl)propyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-amino-1-(3-fluorophenyl)propyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-amino-1-(3-fluorophenyl)propyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SC(c2cccc(F)c2)C(C)N)n[nH]c1=O.
What is the InChIKey of 3-[2-amino-1-(3-fluorophenyl)propyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is NCEMIYCATSTXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4OS/c1-3-7-19-13(20)17-18-14(19)21-12(9(2)16)10-5-4-6-11(15)8-10/h4-6,8-9,12H,3,7,16H2,1-2H3,(H,17,20).
What are the key properties of 3-[2-amino-1-(3-fluorophenyl)propyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[2-amino-1-(3-fluorophenyl)propyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 310.40 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-(3-fluorophenyl)propyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).