(2R)-1-(4-fluorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C19H18FN3O2S — CID 8634896

IUPAC(2R)-1-(4-fluorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCc1ccccc1OCc1nc(S[C@H](C)C(=O)c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C19H18FN3O2S/c1-12-5-3-4-6-16(12)25-11-17-21-19(23-22-17)26-13(2)18(24)14-7-9-15(20)10-8-14/h3-10,13H,11H2,1-2H3,(H,21,22,23)/t13-/m1/s1
InChIKeyDJVYCSDZZAJNLH-CYBMUJFWSA-N
MW371.44 g/mol
LogP4.19
Rot. Bonds7

About (2R)-1-(4-fluorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

(2R)-1-(4-fluorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 8634896) has the molecular formula C19H18FN3O2S and a molecular weight of 371.44 g/mol. Its IUPAC name is (2R)-1-(4-fluorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-fluorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID8634896
Molecular FormulaC19H18FN3O2S
Molecular Weight371.44 g/mol
Exact Mass371.11
IUPAC Name(2R)-1-(4-fluorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCc1ccccc1OCc1nc(S[C@H](C)C(=O)c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C19H18FN3O2S/c1-12-5-3-4-6-16(12)25-11-17-21-19(23-22-17)26-13(2)18(24)14-7-9-15(20)10-8-14/h3-10,13H,11H2,1-2H3,(H,21,22,23)/t13-/m1/s1
InChIKeyDJVYCSDZZAJNLH-CYBMUJFWSA-N
XLogP4.19
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-1-(4-fluorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

4-[[(2R)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]benzamide
CID 8634881
(2R)-N-cyclopropyl-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8634877
N-(3-fluorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4803483
(2R)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 40796015
(2S)-1-(4-fluorophenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one
CID 93040180
(2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 7770465
N-(3-acetylphenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2549427
2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 8634809
(2S)-1-(4-ethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7398940
N-benzyl-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8634955
5-[(2-methylphenoxy)methyl]-3-(2-methylphenyl)-1H-1,2,4-triazole
CID 918344
5-[(2-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 8634798

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-fluorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-(4-fluorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 8634896) is (2R)-1-(4-fluorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-(4-fluorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-(4-fluorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is Cc1ccccc1OCc1nc(S[C@H](C)C(=O)c2ccc(F)cc2)n[nH]1.
What is the InChIKey of (2R)-1-(4-fluorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is DJVYCSDZZAJNLH-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H18FN3O2S/c1-12-5-3-4-6-16(12)25-11-17-21-19(23-22-17)26-13(2)18(24)14-7-9-15(20)10-8-14/h3-10,13H,11H2,1-2H3,(H,21,22,23)/t13-/m1/s1.
What are the key properties of (2R)-1-(4-fluorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
(2R)-1-(4-fluorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 371.44 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-fluorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 8634896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).