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

C15H17FN4OS — CID 8739449

IUPAC(2S)-N-(3-fluoro-4-methylphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1cnnc1S[C@@H](C)C(=O)Nc1ccc(C)c(F)c1
InChIInChI=1S/C15H17FN4OS/c1-4-7-20-9-17-19-15(20)22-11(3)14(21)18-12-6-5-10(2)13(16)8-12/h4-6,8-9,11H,1,7H2,2-3H3,(H,18,21)/t11-/m0/s1
InChIKeyJZWBELHURHHRNC-NSHDSACASA-N
MW320.39 g/mol
LogP3.03
Rot. Bonds6

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

(2S)-N-(3-fluoro-4-methylphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 8739449) has the molecular formula C15H17FN4OS and a molecular weight of 320.39 g/mol. Its IUPAC name is (2S)-N-(3-fluoro-4-methylphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-fluoro-4-methylphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID8739449
Molecular FormulaC15H17FN4OS
Molecular Weight320.39 g/mol
Exact Mass320.11
IUPAC Name(2S)-N-(3-fluoro-4-methylphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1cnnc1S[C@@H](C)C(=O)Nc1ccc(C)c(F)c1
InChIInChI=1S/C15H17FN4OS/c1-4-7-20-9-17-19-15(20)22-11(3)14(21)18-12-6-5-10(2)13(16)8-12/h4-6,8-9,11H,1,7H2,2-3H3,(H,18,21)/t11-/m0/s1
InChIKeyJZWBELHURHHRNC-NSHDSACASA-N
XLogP3.03
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.03
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-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8739414
(2S)-N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 32547235
(2S)-N-(4-piperidin-1-ylsulfonylphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41155703
N-(ethylcarbamoyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 43030336
(2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8006384
(2R)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide
CID 8945338
(2R)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7876188
(2S)-N-(3-fluoro-4-methylphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9462531
(2S)-N-(3-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8851985
2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide
CID 55664857
N-(4-ethylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112784398
(2S)-N-(3-fluoro-4-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8888600

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-fluoro-4-methylphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(3-fluoro-4-methylphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 8739449) is (2S)-N-(3-fluoro-4-methylphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(3-fluoro-4-methylphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(3-fluoro-4-methylphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C=CCn1cnnc1S[C@@H](C)C(=O)Nc1ccc(C)c(F)c1.
What is the InChIKey of (2S)-N-(3-fluoro-4-methylphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is JZWBELHURHHRNC-NSHDSACASA-N. The full InChI is InChI=1S/C15H17FN4OS/c1-4-7-20-9-17-19-15(20)22-11(3)14(21)18-12-6-5-10(2)13(16)8-12/h4-6,8-9,11H,1,7H2,2-3H3,(H,18,21)/t11-/m0/s1.
What are the key properties of (2S)-N-(3-fluoro-4-methylphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-(3-fluoro-4-methylphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 320.39 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-fluoro-4-methylphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 8739449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).