(2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one

C18H14ClF2N3O2S — CID 7982293

IUPAC(2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
SMILESCOc1ccc(Cl)cc1-c1nc(S[C@@H](C)C(=O)c2ccc(F)c(F)c2)n[nH]1
InChIInChI=1S/C18H14ClF2N3O2S/c1-9(16(25)10-3-5-13(20)14(21)7-10)27-18-22-17(23-24-18)12-8-11(19)4-6-15(12)26-2/h3-9H,1-2H3,(H,22,23,24)/t9-/m0/s1
InChIKeyQVLGFCUFOGSDRM-VIFPVBQESA-N
MW409.85 g/mol
LogP4.78
Rot. Bonds6

About (2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one

(2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one (PubChem CID 7982293) has the molecular formula C18H14ClF2N3O2S and a molecular weight of 409.85 g/mol. Its IUPAC name is (2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
PubChem CID7982293
Molecular FormulaC18H14ClF2N3O2S
Molecular Weight409.85 g/mol
Exact Mass409.05
IUPAC Name(2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
SMILESCOc1ccc(Cl)cc1-c1nc(S[C@@H](C)C(=O)c2ccc(F)c(F)c2)n[nH]1
InChIInChI=1S/C18H14ClF2N3O2S/c1-9(16(25)10-3-5-13(20)14(21)7-10)27-18-22-17(23-24-18)12-8-11(19)4-6-15(12)26-2/h3-9H,1-2H3,(H,22,23,24)/t9-/m0/s1
InChIKeyQVLGFCUFOGSDRM-VIFPVBQESA-N
XLogP4.78
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one?
The IUPAC name of (2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one (CID 7982293) is (2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one.
What is the SMILES notation for (2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one?
The canonical SMILES for (2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one is COc1ccc(Cl)cc1-c1nc(S[C@@H](C)C(=O)c2ccc(F)c(F)c2)n[nH]1.
What is the InChIKey of (2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one?
The InChIKey is QVLGFCUFOGSDRM-VIFPVBQESA-N. The full InChI is InChI=1S/C18H14ClF2N3O2S/c1-9(16(25)10-3-5-13(20)14(21)7-10)27-18-22-17(23-24-18)12-8-11(19)4-6-15(12)26-2/h3-9H,1-2H3,(H,22,23,24)/t9-/m0/s1.
What are the key properties of (2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one?
(2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one has a molecular weight of 409.85 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one is sourced from PubChem (CID 7982293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).