(2S)-2-(4-fluorophenyl)sulfanyl-2-phenyl-N-(1H-1,2,4-triazol-5-yl)acetamide

C16H13FN4OS — CID 95614928

IUPAC(2S)-2-(4-fluorophenyl)sulfanyl-2-phenyl-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILESO=C(Nc1ncn[nH]1)[C@@H](Sc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C16H13FN4OS/c17-12-6-8-13(9-7-12)23-14(11-4-2-1-3-5-11)15(22)20-16-18-10-19-21-16/h1-10,14H,(H2,18,19,20,21,22)/t14-/m0/s1
InChIKeyIQOHGBOWHDQXDX-AWEZNQCLSA-N
MW328.37 g/mol
LogP3.42
Rot. Bonds5

About (2S)-2-(4-fluorophenyl)sulfanyl-2-phenyl-N-(1H-1,2,4-triazol-5-yl)acetamide

(2S)-2-(4-fluorophenyl)sulfanyl-2-phenyl-N-(1H-1,2,4-triazol-5-yl)acetamide (PubChem CID 95614928) has the molecular formula C16H13FN4OS and a molecular weight of 328.37 g/mol. Its IUPAC name is (2S)-2-(4-fluorophenyl)sulfanyl-2-phenyl-N-(1H-1,2,4-triazol-5-yl)acetamide.

Molecular Properties

Compound Name(2S)-2-(4-fluorophenyl)sulfanyl-2-phenyl-N-(1H-1,2,4-triazol-5-yl)acetamide
PubChem CID95614928
Molecular FormulaC16H13FN4OS
Molecular Weight328.37 g/mol
Exact Mass328.08
IUPAC Name(2S)-2-(4-fluorophenyl)sulfanyl-2-phenyl-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILESO=C(Nc1ncn[nH]1)[C@@H](Sc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C16H13FN4OS/c17-12-6-8-13(9-7-12)23-14(11-4-2-1-3-5-11)15(22)20-16-18-10-19-21-16/h1-10,14H,(H2,18,19,20,21,22)/t14-/m0/s1
InChIKeyIQOHGBOWHDQXDX-AWEZNQCLSA-N
XLogP3.42
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluorophenyl)sulfanyl-2-phenyl-N-(1H-1,2,4-triazol-5-yl)acetamide?
The IUPAC name of (2S)-2-(4-fluorophenyl)sulfanyl-2-phenyl-N-(1H-1,2,4-triazol-5-yl)acetamide (CID 95614928) is (2S)-2-(4-fluorophenyl)sulfanyl-2-phenyl-N-(1H-1,2,4-triazol-5-yl)acetamide.
What is the SMILES notation for (2S)-2-(4-fluorophenyl)sulfanyl-2-phenyl-N-(1H-1,2,4-triazol-5-yl)acetamide?
The canonical SMILES for (2S)-2-(4-fluorophenyl)sulfanyl-2-phenyl-N-(1H-1,2,4-triazol-5-yl)acetamide is O=C(Nc1ncn[nH]1)[C@@H](Sc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of (2S)-2-(4-fluorophenyl)sulfanyl-2-phenyl-N-(1H-1,2,4-triazol-5-yl)acetamide?
The InChIKey is IQOHGBOWHDQXDX-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H13FN4OS/c17-12-6-8-13(9-7-12)23-14(11-4-2-1-3-5-11)15(22)20-16-18-10-19-21-16/h1-10,14H,(H2,18,19,20,21,22)/t14-/m0/s1.
What are the key properties of (2S)-2-(4-fluorophenyl)sulfanyl-2-phenyl-N-(1H-1,2,4-triazol-5-yl)acetamide?
(2S)-2-(4-fluorophenyl)sulfanyl-2-phenyl-N-(1H-1,2,4-triazol-5-yl)acetamide has a molecular weight of 328.37 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluorophenyl)sulfanyl-2-phenyl-N-(1H-1,2,4-triazol-5-yl)acetamide is sourced from PubChem (CID 95614928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).