3-[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C14H15F2N3O2S — CID 8628626

IUPAC3-[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(S[C@@H](C)C(=O)c2ccc(F)c(F)c2)n[nH]c1=O
InChIInChI=1S/C14H15F2N3O2S/c1-3-6-19-13(21)17-18-14(19)22-8(2)12(20)9-4-5-10(15)11(16)7-9/h4-5,7-8H,3,6H2,1-2H3,(H,17,21)/t8-/m0/s1
InChIKeyHWVLSLJGMWSRTJ-QMMMGPOBSA-N
MW327.36 g/mol
LogP2.62
Rot. Bonds6

About 3-[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 8628626) has the molecular formula C14H15F2N3O2S and a molecular weight of 327.36 g/mol. Its IUPAC name is 3-[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID8628626
Molecular FormulaC14H15F2N3O2S
Molecular Weight327.36 g/mol
Exact Mass327.09
IUPAC Name3-[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(S[C@@H](C)C(=O)c2ccc(F)c(F)c2)n[nH]c1=O
InChIInChI=1S/C14H15F2N3O2S/c1-3-6-19-13(21)17-18-14(19)22-8(2)12(20)9-4-5-10(15)11(16)7-9/h4-5,7-8H,3,6H2,1-2H3,(H,17,21)/t8-/m0/s1
InChIKeyHWVLSLJGMWSRTJ-QMMMGPOBSA-N
XLogP2.62
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 8628626) is 3-[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(S[C@@H](C)C(=O)c2ccc(F)c(F)c2)n[nH]c1=O.
What is the InChIKey of 3-[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is HWVLSLJGMWSRTJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H15F2N3O2S/c1-3-6-19-13(21)17-18-14(19)22-8(2)12(20)9-4-5-10(15)11(16)7-9/h4-5,7-8H,3,6H2,1-2H3,(H,17,21)/t8-/m0/s1.
What are the key properties of 3-[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 327.36 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 8628626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).