1,2,4-triazol-1-yl (2R,5R)-5-acetylsulfanyl-2-(2,4-difluorophenyl)hexanoate

C16H17F2N3O3S — CID 56991028

IUPAC1,2,4-triazol-1-yl (2R,5R)-5-acetylsulfanyl-2-(2,4-difluorophenyl)hexanoate
SMILESCC(=O)S[C@H](C)CC[C@@H](C(=O)On1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C16H17F2N3O3S/c1-10(25-11(2)22)3-5-14(13-6-4-12(17)7-15(13)18)16(23)24-21-9-19-8-20-21/h4,6-10,14H,3,5H2,1-2H3/t10-,14-/m1/s1
InChIKeyPHGRQAZEWFVYHP-QMTHXVAHSA-N
MW369.39 g/mol
LogP2.74
Rot. Bonds7

About 1,2,4-triazol-1-yl (2R,5R)-5-acetylsulfanyl-2-(2,4-difluorophenyl)hexanoate

1,2,4-triazol-1-yl (2R,5R)-5-acetylsulfanyl-2-(2,4-difluorophenyl)hexanoate (PubChem CID 56991028) has the molecular formula C16H17F2N3O3S and a molecular weight of 369.39 g/mol. Its IUPAC name is 1,2,4-triazol-1-yl (2R,5R)-5-acetylsulfanyl-2-(2,4-difluorophenyl)hexanoate.

Molecular Properties

Compound Name1,2,4-triazol-1-yl (2R,5R)-5-acetylsulfanyl-2-(2,4-difluorophenyl)hexanoate
PubChem CID56991028
Molecular FormulaC16H17F2N3O3S
Molecular Weight369.39 g/mol
Exact Mass369.10
IUPAC Name1,2,4-triazol-1-yl (2R,5R)-5-acetylsulfanyl-2-(2,4-difluorophenyl)hexanoate
SMILESCC(=O)S[C@H](C)CC[C@@H](C(=O)On1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C16H17F2N3O3S/c1-10(25-11(2)22)3-5-14(13-6-4-12(17)7-15(13)18)16(23)24-21-9-19-8-20-21/h4,6-10,14H,3,5H2,1-2H3/t10-,14-/m1/s1
InChIKeyPHGRQAZEWFVYHP-QMTHXVAHSA-N
XLogP2.74
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,4-triazol-1-yl (2R,5R)-5-acetylsulfanyl-2-(2,4-difluorophenyl)hexanoate?
The IUPAC name of 1,2,4-triazol-1-yl (2R,5R)-5-acetylsulfanyl-2-(2,4-difluorophenyl)hexanoate (CID 56991028) is 1,2,4-triazol-1-yl (2R,5R)-5-acetylsulfanyl-2-(2,4-difluorophenyl)hexanoate.
What is the SMILES notation for 1,2,4-triazol-1-yl (2R,5R)-5-acetylsulfanyl-2-(2,4-difluorophenyl)hexanoate?
The canonical SMILES for 1,2,4-triazol-1-yl (2R,5R)-5-acetylsulfanyl-2-(2,4-difluorophenyl)hexanoate is CC(=O)S[C@H](C)CC[C@@H](C(=O)On1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 1,2,4-triazol-1-yl (2R,5R)-5-acetylsulfanyl-2-(2,4-difluorophenyl)hexanoate?
The InChIKey is PHGRQAZEWFVYHP-QMTHXVAHSA-N. The full InChI is InChI=1S/C16H17F2N3O3S/c1-10(25-11(2)22)3-5-14(13-6-4-12(17)7-15(13)18)16(23)24-21-9-19-8-20-21/h4,6-10,14H,3,5H2,1-2H3/t10-,14-/m1/s1.
What are the key properties of 1,2,4-triazol-1-yl (2R,5R)-5-acetylsulfanyl-2-(2,4-difluorophenyl)hexanoate?
1,2,4-triazol-1-yl (2R,5R)-5-acetylsulfanyl-2-(2,4-difluorophenyl)hexanoate has a molecular weight of 369.39 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-triazol-1-yl (2R,5R)-5-acetylsulfanyl-2-(2,4-difluorophenyl)hexanoate is sourced from PubChem (CID 56991028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).