(2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide

C19H19FN4OS — CID 40677942

IUPAC(2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
SMILESC[C@@H](Sc1nncn1-c1ccccc1F)C(=O)NCCc1ccccc1
InChIInChI=1S/C19H19FN4OS/c1-14(18(25)21-12-11-15-7-3-2-4-8-15)26-19-23-22-13-24(19)17-10-6-5-9-16(17)20/h2-10,13-14H,11-12H2,1H3,(H,21,25)/t14-/m1/s1
InChIKeyODPANMSXMFCABK-CQSZACIVSA-N
MW370.45 g/mol
LogP3.25
Rot. Bonds7

About (2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide

(2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide (PubChem CID 40677942) has the molecular formula C19H19FN4OS and a molecular weight of 370.45 g/mol. Its IUPAC name is (2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
PubChem CID40677942
Molecular FormulaC19H19FN4OS
Molecular Weight370.45 g/mol
Exact Mass370.13
IUPAC Name(2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
SMILESC[C@@H](Sc1nncn1-c1ccccc1F)C(=O)NCCc1ccccc1
InChIInChI=1S/C19H19FN4OS/c1-14(18(25)21-12-11-15-7-3-2-4-8-15)26-19-23-22-13-24(19)17-10-6-5-9-16(17)20/h2-10,13-14H,11-12H2,1H3,(H,21,25)/t14-/m1/s1
InChIKeyODPANMSXMFCABK-CQSZACIVSA-N
XLogP3.25
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 17403540
2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 42896557
N-(2-fluorophenyl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42902744
(2S)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40791305
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46616977
N-(benzylcarbamoyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51236143
(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 40707237
N-(2,6-difluorophenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51236132
(2S)-N-(1-cyanocyclohexyl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40585995
N-(2-methylpropyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46616976
2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 51300461
(2S)-1-(2,3-dihydroindol-1-yl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 40585953

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide?
The IUPAC name of (2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide (CID 40677942) is (2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide.
What is the SMILES notation for (2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide?
The canonical SMILES for (2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide is C[C@@H](Sc1nncn1-c1ccccc1F)C(=O)NCCc1ccccc1.
What is the InChIKey of (2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide?
The InChIKey is ODPANMSXMFCABK-CQSZACIVSA-N. The full InChI is InChI=1S/C19H19FN4OS/c1-14(18(25)21-12-11-15-7-3-2-4-8-15)26-19-23-22-13-24(19)17-10-6-5-9-16(17)20/h2-10,13-14H,11-12H2,1H3,(H,21,25)/t14-/m1/s1.
What are the key properties of (2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide?
(2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide has a molecular weight of 370.45 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 40677942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).