(2S)-N-(4-fluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide

C19H19FN4O2S — CID 2649475

IUPAC(2S)-N-(4-fluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
SMILESCCCn1c(S[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)n[nH]c1=O
InChIInChI=1S/C19H19FN4O2S/c1-2-12-24-18(26)22-23-19(24)27-16(13-6-4-3-5-7-13)17(25)21-15-10-8-14(20)9-11-15/h3-11,16H,2,12H2,1H3,(H,21,25)(H,22,26)/t16-/m0/s1
InChIKeyOUWYGANTPDLHGA-INIZCTEOSA-N
MW386.45 g/mol
LogP3.59
Rot. Bonds7

About (2S)-N-(4-fluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide

(2S)-N-(4-fluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide (PubChem CID 2649475) has the molecular formula C19H19FN4O2S and a molecular weight of 386.45 g/mol. Its IUPAC name is (2S)-N-(4-fluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-(4-fluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
PubChem CID2649475
Molecular FormulaC19H19FN4O2S
Molecular Weight386.45 g/mol
Exact Mass386.12
IUPAC Name(2S)-N-(4-fluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
SMILESCCCn1c(S[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)n[nH]c1=O
InChIInChI=1S/C19H19FN4O2S/c1-2-12-24-18(26)22-23-19(24)27-16(13-6-4-3-5-7-13)17(25)21-15-10-8-14(20)9-11-15/h3-11,16H,2,12H2,1H3,(H,21,25)(H,22,26)/t16-/m0/s1
InChIKeyOUWYGANTPDLHGA-INIZCTEOSA-N
XLogP3.59
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-fluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide?
The IUPAC name of (2S)-N-(4-fluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide (CID 2649475) is (2S)-N-(4-fluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide.
What is the SMILES notation for (2S)-N-(4-fluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide?
The canonical SMILES for (2S)-N-(4-fluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide is CCCn1c(S[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)n[nH]c1=O.
What is the InChIKey of (2S)-N-(4-fluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide?
The InChIKey is OUWYGANTPDLHGA-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19FN4O2S/c1-2-12-24-18(26)22-23-19(24)27-16(13-6-4-3-5-7-13)17(25)21-15-10-8-14(20)9-11-15/h3-11,16H,2,12H2,1H3,(H,21,25)(H,22,26)/t16-/m0/s1.
What are the key properties of (2S)-N-(4-fluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide?
(2S)-N-(4-fluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide has a molecular weight of 386.45 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-fluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 2649475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).