(2S)-N-(3-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C20H18F2N4OS — CID 8851985

IUPAC(2S)-N-(3-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC=CCn1c(S[C@@H](C)C(=O)Nc2cccc(F)c2)nnc1-c1ccc(F)cc1
InChIInChI=1S/C20H18F2N4OS/c1-3-11-26-18(14-7-9-15(21)10-8-14)24-25-20(26)28-13(2)19(27)23-17-6-4-5-16(22)12-17/h3-10,12-13H,1,11H2,2H3,(H,23,27)/t13-/m0/s1
InChIKeyUBZDUUGLNCSQTJ-ZDUSSCGKSA-N
MW400.45 g/mol
LogP4.53
Rot. Bonds7

About (2S)-N-(3-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-(3-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 8851985) has the molecular formula C20H18F2N4OS and a molecular weight of 400.45 g/mol. Its IUPAC name is (2S)-N-(3-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID8851985
Molecular FormulaC20H18F2N4OS
Molecular Weight400.45 g/mol
Exact Mass400.12
IUPAC Name(2S)-N-(3-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC=CCn1c(S[C@@H](C)C(=O)Nc2cccc(F)c2)nnc1-c1ccc(F)cc1
InChIInChI=1S/C20H18F2N4OS/c1-3-11-26-18(14-7-9-15(21)10-8-14)24-25-20(26)28-13(2)19(27)23-17-6-4-5-16(22)12-17/h3-10,12-13H,1,11H2,2H3,(H,23,27)/t13-/m0/s1
InChIKeyUBZDUUGLNCSQTJ-ZDUSSCGKSA-N
XLogP4.53
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(3-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8934856
(2R)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7876188
4-[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide
CID 4779787
(2S)-N-(3-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7168600
(2S)-N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8851959
(2S)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 8851994
2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 112783110
N-(3-chlorophenyl)-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112770620
(2R)-N-(3-cyanophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7813784
(2S)-1-(4-fluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7168968
4-[[(2S)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide
CID 7168911
4-[[(2R)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide
CID 7168912

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(3-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 8851985) is (2S)-N-(3-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(3-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(3-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(F)c2)nnc1-c1ccc(F)cc1.
What is the InChIKey of (2S)-N-(3-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is UBZDUUGLNCSQTJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18F2N4OS/c1-3-11-26-18(14-7-9-15(21)10-8-14)24-25-20(26)28-13(2)19(27)23-17-6-4-5-16(22)12-17/h3-10,12-13H,1,11H2,2H3,(H,23,27)/t13-/m0/s1.
What are the key properties of (2S)-N-(3-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(3-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 400.45 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 8851985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).