N-(2-fluorophenyl)-2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

C20H19FN4OS — CID 17451781

IUPACN-(2-fluorophenyl)-2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccccc1/C=C/c1nc(SC(C)C(=O)Nc2ccccc2F)n[nH]1
InChIInChI=1S/C20H19FN4OS/c1-13-7-3-4-8-15(13)11-12-18-23-20(25-24-18)27-14(2)19(26)22-17-10-6-5-9-16(17)21/h3-12,14H,1-2H3,(H,22,26)(H,23,24,25)/b12-11+
InChIKeyKDPJPLTXLMBUTA-VAWYXSNFSA-N
MW382.46 g/mol
LogP4.54
Rot. Bonds6

About N-(2-fluorophenyl)-2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(2-fluorophenyl)-2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 17451781) has the molecular formula C20H19FN4OS and a molecular weight of 382.46 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID17451781
Molecular FormulaC20H19FN4OS
Molecular Weight382.46 g/mol
Exact Mass382.13
IUPAC NameN-(2-fluorophenyl)-2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccccc1/C=C/c1nc(SC(C)C(=O)Nc2ccccc2F)n[nH]1
InChIInChI=1S/C20H19FN4OS/c1-13-7-3-4-8-15(13)11-12-18-23-20(25-24-18)27-14(2)19(26)22-17-10-6-5-9-16(17)21/h3-12,14H,1-2H3,(H,22,26)(H,23,24,25)/b12-11+
InChIKeyKDPJPLTXLMBUTA-VAWYXSNFSA-N
XLogP4.54
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,5-difluorophenyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55518434
2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide
CID 16962757
2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 55328248
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide
CID 17400774
(2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide
CID 41037714
N-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235703
(2S)-N-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954152
(2R)-N-(2,4-dimethylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954004
N-(2,5-dimethylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55422465
N-(phenylcarbamoyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55518757
N-(2-chloro-3-pyridinyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55422491
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24608025

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(2-fluorophenyl)-2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 17451781) is N-(2-fluorophenyl)-2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1ccccc1/C=C/c1nc(SC(C)C(=O)Nc2ccccc2F)n[nH]1.
What is the InChIKey of N-(2-fluorophenyl)-2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is KDPJPLTXLMBUTA-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H19FN4OS/c1-13-7-3-4-8-15(13)11-12-18-23-20(25-24-18)27-14(2)19(26)22-17-10-6-5-9-16(17)21/h3-12,14H,1-2H3,(H,22,26)(H,23,24,25)/b12-11+.
What are the key properties of N-(2-fluorophenyl)-2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(2-fluorophenyl)-2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 382.46 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 17451781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).