3-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C14H19FN4OS — CID 62882357

IUPAC3-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2ccc(F)cc2C(C)NC)n[nH]c1=O
InChIInChI=1S/C14H19FN4OS/c1-4-7-19-13(20)17-18-14(19)21-12-6-5-10(15)8-11(12)9(2)16-3/h5-6,8-9,16H,4,7H2,1-3H3,(H,17,20)
InChIKeyJXFDVAZUDYLJJD-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.55
Rot. Bonds6

About 3-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 62882357) has the molecular formula C14H19FN4OS and a molecular weight of 310.40 g/mol. Its IUPAC name is 3-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID62882357
Molecular FormulaC14H19FN4OS
Molecular Weight310.40 g/mol
Exact Mass310.13
IUPAC Name3-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2ccc(F)cc2C(C)NC)n[nH]c1=O
InChIInChI=1S/C14H19FN4OS/c1-4-7-19-13(20)17-18-14(19)21-12-6-5-10(15)8-11(12)9(2)16-3/h5-6,8-9,16H,4,7H2,1-3H3,(H,17,20)
InChIKeyJXFDVAZUDYLJJD-UHFFFAOYSA-N
XLogP2.55
TPSA62.71 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 ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 62882357) is 3-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(Sc2ccc(F)cc2C(C)NC)n[nH]c1=O.
What is the InChIKey of 3-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is JXFDVAZUDYLJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4OS/c1-4-7-19-13(20)17-18-14(19)21-12-6-5-10(15)8-11(12)9(2)16-3/h5-6,8-9,16H,4,7H2,1-3H3,(H,17,20).
What are the key properties of 3-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 310.40 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).