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

C15H16F2N4OS2 — CID 8739414

IUPAC(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1cnnc1S[C@@H](C)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C15H16F2N4OS2/c1-3-8-21-9-18-20-15(21)23-10(2)13(22)19-11-4-6-12(7-5-11)24-14(16)17/h3-7,9-10,14H,1,8H2,2H3,(H,19,22)/t10-/m0/s1
InChIKeyCOFQMPSPWUBTHR-JTQLQIEISA-N
MW370.45 g/mol
LogP3.90
Rot. Bonds8

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

(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 8739414) has the molecular formula C15H16F2N4OS2 and a molecular weight of 370.45 g/mol. Its IUPAC name is (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID8739414
Molecular FormulaC15H16F2N4OS2
Molecular Weight370.45 g/mol
Exact Mass370.07
IUPAC Name(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1cnnc1S[C@@H](C)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C15H16F2N4OS2/c1-3-8-21-9-18-20-15(21)23-10(2)13(22)19-11-4-6-12(7-5-11)24-14(16)17/h3-7,9-10,14H,1,8H2,2H3,(H,19,22)/t10-/m0/s1
InChIKeyCOFQMPSPWUBTHR-JTQLQIEISA-N
XLogP3.90
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
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(2S)-N-(4-piperidin-1-ylsulfonylphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
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N-[4-(difluoromethylsulfanyl)phenyl]-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanamide
CID 42923560
N-(ethylcarbamoyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 43030336
(2R)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide
CID 8959680
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CID 7876188
(2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8006384
(2R)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 124828162
(2R)-N-(4-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
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(2R)-1-(3,4-dimethoxyphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
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(2R)-N-[4-(dimethylamino)phenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 8739414) is (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C=CCn1cnnc1S[C@@H](C)C(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is COFQMPSPWUBTHR-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16F2N4OS2/c1-3-8-21-9-18-20-15(21)23-10(2)13(22)19-11-4-6-12(7-5-11)24-14(16)17/h3-7,9-10,14H,1,8H2,2H3,(H,19,22)/t10-/m0/s1.
What are the key properties of (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 370.45 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 8739414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).