(2R)-1-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C19H17F2N3O2S — CID 7817935

IUPAC(2R)-1-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCc1ccc(-c2nc(S[C@H](C)C(=O)c3ccc(OC(F)F)cc3)n[nH]2)cc1
InChIInChI=1S/C19H17F2N3O2S/c1-11-3-5-14(6-4-11)17-22-19(24-23-17)27-12(2)16(25)13-7-9-15(10-8-13)26-18(20)21/h3-10,12,18H,1-2H3,(H,22,23,24)/t12-/m1/s1
InChIKeyBSPBVGHWEROAGS-GFCCVEGCSA-N
MW389.43 g/mol
LogP4.75
Rot. Bonds7

About (2R)-1-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

(2R)-1-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 7817935) has the molecular formula C19H17F2N3O2S and a molecular weight of 389.43 g/mol. Its IUPAC name is (2R)-1-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID7817935
Molecular FormulaC19H17F2N3O2S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name(2R)-1-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCc1ccc(-c2nc(S[C@H](C)C(=O)c3ccc(OC(F)F)cc3)n[nH]2)cc1
InChIInChI=1S/C19H17F2N3O2S/c1-11-3-5-14(6-4-11)17-22-19(24-23-17)27-12(2)16(25)13-7-9-15(10-8-13)26-18(20)21/h3-10,12,18H,1-2H3,(H,22,23,24)/t12-/m1/s1
InChIKeyBSPBVGHWEROAGS-GFCCVEGCSA-N
XLogP4.75
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(4-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7556461
(2S)-1-(3,4-dimethylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7818189
(2R)-1-(4-tert-butylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7906381
(2R)-1-(4-ethylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7896635
(2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 7770465
(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7817674
(2R)-1-(4-bromophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7908448
(2S)-1-(4-chlorophenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7914325
(2R)-1-(3,4-difluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7556476
(2S)-N-carbamoyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7818255
N-(4-ethoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78722585
(2S)-2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 100515716

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 7817935) is (2R)-1-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is Cc1ccc(-c2nc(S[C@H](C)C(=O)c3ccc(OC(F)F)cc3)n[nH]2)cc1.
What is the InChIKey of (2R)-1-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is BSPBVGHWEROAGS-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H17F2N3O2S/c1-11-3-5-14(6-4-11)17-22-19(24-23-17)27-12(2)16(25)13-7-9-15(10-8-13)26-18(20)21/h3-10,12,18H,1-2H3,(H,22,23,24)/t12-/m1/s1.
What are the key properties of (2R)-1-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
(2R)-1-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 389.43 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 7817935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).