(2R)-2-[[4-(2-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one

C20H18FN3O2S — CID 9114351

IUPAC(2R)-2-[[4-(2-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
SMILESCOc1ccc(-c2nnc(S[C@@H]3CCCC3=O)n2-c2ccccc2F)cc1
InChIInChI=1S/C20H18FN3O2S/c1-26-14-11-9-13(10-12-14)19-22-23-20(27-18-8-4-7-17(18)25)24(19)16-6-3-2-5-15(16)21/h2-3,5-6,9-12,18H,4,7-8H2,1H3/t18-/m1/s1
InChIKeyCMBGMMHXHOEZOH-GOSISDBHSA-N
MW383.45 g/mol
LogP4.30
Rot. Bonds5

About (2R)-2-[[4-(2-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one

(2R)-2-[[4-(2-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one (PubChem CID 9114351) has the molecular formula C20H18FN3O2S and a molecular weight of 383.45 g/mol. Its IUPAC name is (2R)-2-[[4-(2-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one.

Molecular Properties

Compound Name(2R)-2-[[4-(2-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
PubChem CID9114351
Molecular FormulaC20H18FN3O2S
Molecular Weight383.45 g/mol
Exact Mass383.11
IUPAC Name(2R)-2-[[4-(2-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
SMILESCOc1ccc(-c2nnc(S[C@@H]3CCCC3=O)n2-c2ccccc2F)cc1
InChIInChI=1S/C20H18FN3O2S/c1-26-14-11-9-13(10-12-14)19-22-23-20(27-18-8-4-7-17(18)25)24(19)16-6-3-2-5-15(16)21/h2-3,5-6,9-12,18H,4,7-8H2,1H3/t18-/m1/s1
InChIKeyCMBGMMHXHOEZOH-GOSISDBHSA-N
XLogP4.30
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[4-(2-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one with MolForge

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Related Compounds

(2R)-2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 2096755
2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 4039254
(2R)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 7191980
2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 4991967
(2S)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 2086096
(2R)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 7813896
(2R)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
CID 2678332
(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
CID 7895626
(2R)-2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 7814624
(3S)-3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 7149694
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
CID 4883261
(3R,5R)-3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 40967160

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(2-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one?
The IUPAC name of (2R)-2-[[4-(2-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one (CID 9114351) is (2R)-2-[[4-(2-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one.
What is the SMILES notation for (2R)-2-[[4-(2-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one?
The canonical SMILES for (2R)-2-[[4-(2-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one is COc1ccc(-c2nnc(S[C@@H]3CCCC3=O)n2-c2ccccc2F)cc1.
What is the InChIKey of (2R)-2-[[4-(2-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one?
The InChIKey is CMBGMMHXHOEZOH-GOSISDBHSA-N. The full InChI is InChI=1S/C20H18FN3O2S/c1-26-14-11-9-13(10-12-14)19-22-23-20(27-18-8-4-7-17(18)25)24(19)16-6-3-2-5-15(16)21/h2-3,5-6,9-12,18H,4,7-8H2,1H3/t18-/m1/s1.
What are the key properties of (2R)-2-[[4-(2-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one?
(2R)-2-[[4-(2-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one has a molecular weight of 383.45 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(2-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one is sourced from PubChem (CID 9114351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).