3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-N,N-bis(prop-2-enyl)-4-(1,2,4-triazol-1-yl)butanethioamide

C19H22F2N4OS — CID 87272417

IUPAC3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-N,N-bis(prop-2-enyl)-4-(1,2,4-triazol-1-yl)butanethioamide
SMILESC=CCN(CC=C)C(=S)C(C)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C19H22F2N4OS/c1-4-8-24(9-5-2)18(27)14(3)19(26,11-25-13-22-12-23-25)16-7-6-15(20)10-17(16)21/h4-7,10,12-14,26H,1-2,8-9,11H2,3H3
InChIKeyIXQAVYXAQZYFGC-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.08
Rot. Bonds9

About 3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-N,N-bis(prop-2-enyl)-4-(1,2,4-triazol-1-yl)butanethioamide

3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-N,N-bis(prop-2-enyl)-4-(1,2,4-triazol-1-yl)butanethioamide (PubChem CID 87272417) has the molecular formula C19H22F2N4OS and a molecular weight of 392.48 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-N,N-bis(prop-2-enyl)-4-(1,2,4-triazol-1-yl)butanethioamide.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-N,N-bis(prop-2-enyl)-4-(1,2,4-triazol-1-yl)butanethioamide
PubChem CID87272417
Molecular FormulaC19H22F2N4OS
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Name3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-N,N-bis(prop-2-enyl)-4-(1,2,4-triazol-1-yl)butanethioamide
SMILESC=CCN(CC=C)C(=S)C(C)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C19H22F2N4OS/c1-4-8-24(9-5-2)18(27)14(3)19(26,11-25-13-22-12-23-25)16-7-6-15(20)10-17(16)21/h4-7,10,12-14,26H,1-2,8-9,11H2,3H3
InChIKeyIXQAVYXAQZYFGC-UHFFFAOYSA-N
XLogP3.08
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
3-(2,4-difluorophenyl)-3-hydroxy-N,2-dimethyl-4-(1,2,4-triazol-1-yl)butanamide
CID 70521324
N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-methylmethanesulfonamide
CID 54574511
(2R,3R)-2-(2,4-difluorophenyl)-3-(methylsulfonimidoyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25046791
[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid
CID 175171428
(2R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 16760226
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride
CID 66546618
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;methane
CID 164966087
(2R,3R)-2-(2,4-difluorophenyl)-3-(tetrazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 11723569
[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl] pyrrolidine-1-carbodithioate
CID 88524749

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-N,N-bis(prop-2-enyl)-4-(1,2,4-triazol-1-yl)butanethioamide?
The IUPAC name of 3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-N,N-bis(prop-2-enyl)-4-(1,2,4-triazol-1-yl)butanethioamide (CID 87272417) is 3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-N,N-bis(prop-2-enyl)-4-(1,2,4-triazol-1-yl)butanethioamide.
What is the SMILES notation for 3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-N,N-bis(prop-2-enyl)-4-(1,2,4-triazol-1-yl)butanethioamide?
The canonical SMILES for 3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-N,N-bis(prop-2-enyl)-4-(1,2,4-triazol-1-yl)butanethioamide is C=CCN(CC=C)C(=S)C(C)C(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-N,N-bis(prop-2-enyl)-4-(1,2,4-triazol-1-yl)butanethioamide?
The InChIKey is IXQAVYXAQZYFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4OS/c1-4-8-24(9-5-2)18(27)14(3)19(26,11-25-13-22-12-23-25)16-7-6-15(20)10-17(16)21/h4-7,10,12-14,26H,1-2,8-9,11H2,3H3.
What are the key properties of 3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-N,N-bis(prop-2-enyl)-4-(1,2,4-triazol-1-yl)butanethioamide?
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-N,N-bis(prop-2-enyl)-4-(1,2,4-triazol-1-yl)butanethioamide has a molecular weight of 392.48 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-N,N-bis(prop-2-enyl)-4-(1,2,4-triazol-1-yl)butanethioamide is sourced from PubChem (CID 87272417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).