N-(2-amino-4-fluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C13H16FN5OS — CID 63538268

IUPACN-(2-amino-4-fluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1nnc(SC(C)C(=O)Nc2ccc(F)cc2N)n1C
InChIInChI=1S/C13H16FN5OS/c1-7(21-13-18-17-8(2)19(13)3)12(20)16-11-5-4-9(14)6-10(11)15/h4-7H,15H2,1-3H3,(H,16,20)
InChIKeyOBVKXXKAVGIVJU-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.96
Rot. Bonds4

About N-(2-amino-4-fluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-(2-amino-4-fluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 63538268) has the molecular formula C13H16FN5OS and a molecular weight of 309.37 g/mol. Its IUPAC name is N-(2-amino-4-fluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-amino-4-fluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID63538268
Molecular FormulaC13H16FN5OS
Molecular Weight309.37 g/mol
Exact Mass309.11
IUPAC NameN-(2-amino-4-fluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1nnc(SC(C)C(=O)Nc2ccc(F)cc2N)n1C
InChIInChI=1S/C13H16FN5OS/c1-7(21-13-18-17-8(2)19(13)3)12(20)16-11-5-4-9(14)6-10(11)15/h4-7H,15H2,1-3H3,(H,16,20)
InChIKeyOBVKXXKAVGIVJU-UHFFFAOYSA-N
XLogP1.96
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-4-fluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropanamide
CID 62410476
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 9272935
(2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7421035
N-(2,4-difluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51280586
(2S)-N-(2,4-difluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8889235
N-(2-amino-4-fluorophenyl)-2-(4-chlorophenyl)sulfanylpropanamide
CID 43102247
N-(2,5-difluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51280587
(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
CID 7845228
(2S)-N-(2,6-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 864861
(2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7426822
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-difluorophenyl)propanamide
CID 51235079
N-(2,4-difluorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51234160

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-fluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(2-amino-4-fluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 63538268) is N-(2-amino-4-fluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(2-amino-4-fluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(2-amino-4-fluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is Cc1nnc(SC(C)C(=O)Nc2ccc(F)cc2N)n1C.
What is the InChIKey of N-(2-amino-4-fluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is OBVKXXKAVGIVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5OS/c1-7(21-13-18-17-8(2)19(13)3)12(20)16-11-5-4-9(14)6-10(11)15/h4-7H,15H2,1-3H3,(H,16,20).
What are the key properties of N-(2-amino-4-fluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(2-amino-4-fluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 309.37 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-fluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 63538268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).