N-(2,6-difluorophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C19H18F2N4OS — CID 84826663

IUPACN-(2,6-difluorophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCn1c(SC(C)C(=O)Nc2c(F)cccc2F)nnc1-c1ccccc1
InChIInChI=1S/C19H18F2N4OS/c1-3-25-17(13-8-5-4-6-9-13)23-24-19(25)27-12(2)18(26)22-16-14(20)10-7-11-15(16)21/h4-12H,3H2,1-2H3,(H,22,26)
InChIKeyJIWJOAQZLMTXNK-UHFFFAOYSA-N
MW388.44 g/mol
LogP4.36
Rot. Bonds6

About N-(2,6-difluorophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-(2,6-difluorophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 84826663) has the molecular formula C19H18F2N4OS and a molecular weight of 388.44 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID84826663
Molecular FormulaC19H18F2N4OS
Molecular Weight388.44 g/mol
Exact Mass388.12
IUPAC NameN-(2,6-difluorophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCn1c(SC(C)C(=O)Nc2c(F)cccc2F)nnc1-c1ccccc1
InChIInChI=1S/C19H18F2N4OS/c1-3-25-17(13-8-5-4-6-9-13)23-24-19(25)27-12(2)18(26)22-16-14(20)10-7-11-15(16)21/h4-12H,3H2,1-2H3,(H,22,26)
InChIKeyJIWJOAQZLMTXNK-UHFFFAOYSA-N
XLogP4.36
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 16506690
(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7298868
N-(2,6-difluorophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46678006
(2R)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 2615962
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide
CID 16506696
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 55418652
N-(2,6-difluorophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2618492
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 78547050
(2S)-N-(5-chloro-2-methylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8739831
(2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 8739783
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 45015339
(2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 7239908

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(2,6-difluorophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 84826663) is N-(2,6-difluorophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(2,6-difluorophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CCn1c(SC(C)C(=O)Nc2c(F)cccc2F)nnc1-c1ccccc1.
What is the InChIKey of N-(2,6-difluorophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is JIWJOAQZLMTXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4OS/c1-3-25-17(13-8-5-4-6-9-13)23-24-19(25)27-12(2)18(26)22-16-14(20)10-7-11-15(16)21/h4-12H,3H2,1-2H3,(H,22,26).
What are the key properties of N-(2,6-difluorophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(2,6-difluorophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 388.44 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 84826663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).