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

C14H19FN4OS — CID 106534120

IUPAC3-[3-(ethylaminomethyl)-5-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2cc(F)cc(CNCC)c2)n[nH]c1=O
InChIInChI=1S/C14H19FN4OS/c1-3-5-19-13(20)17-18-14(19)21-12-7-10(9-16-4-2)6-11(15)8-12/h6-8,16H,3-5,9H2,1-2H3,(H,17,20)
InChIKeyIQTGWIAJISBBEG-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.38
Rot. Bonds7

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

3-[3-(ethylaminomethyl)-5-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 106534120) has the molecular formula C14H19FN4OS and a molecular weight of 310.40 g/mol. Its IUPAC name is 3-[3-(ethylaminomethyl)-5-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[3-(ethylaminomethyl)-5-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID106534120
Molecular FormulaC14H19FN4OS
Molecular Weight310.40 g/mol
Exact Mass310.13
IUPAC Name3-[3-(ethylaminomethyl)-5-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2cc(F)cc(CNCC)c2)n[nH]c1=O
InChIInChI=1S/C14H19FN4OS/c1-3-5-19-13(20)17-18-14(19)21-12-7-10(9-16-4-2)6-11(15)8-12/h6-8,16H,3-5,9H2,1-2H3,(H,17,20)
InChIKeyIQTGWIAJISBBEG-UHFFFAOYSA-N
XLogP2.38
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(ethylaminomethyl)-5-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[3-(ethylaminomethyl)-5-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 106534120) is 3-[3-(ethylaminomethyl)-5-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[3-(ethylaminomethyl)-5-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[3-(ethylaminomethyl)-5-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(Sc2cc(F)cc(CNCC)c2)n[nH]c1=O.
What is the InChIKey of 3-[3-(ethylaminomethyl)-5-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is IQTGWIAJISBBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4OS/c1-3-5-19-13(20)17-18-14(19)21-12-7-10(9-16-4-2)6-11(15)8-12/h6-8,16H,3-5,9H2,1-2H3,(H,17,20).
What are the key properties of 3-[3-(ethylaminomethyl)-5-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[3-(ethylaminomethyl)-5-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 310.40 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(ethylaminomethyl)-5-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106534120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).