N-(3,4-difluorophenyl)-2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C19H18F2N4OS — CID 47058624

IUPACN-(3,4-difluorophenyl)-2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nncn1C(C)c1ccccc1)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H18F2N4OS/c1-12(14-6-4-3-5-7-14)25-11-22-24-19(25)27-13(2)18(26)23-15-8-9-16(20)17(21)10-15/h3-13H,1-2H3,(H,23,26)
InChIKeyYFXAAKUGCBVPHF-UHFFFAOYSA-N
MW388.44 g/mol
LogP4.28
Rot. Bonds6

About N-(3,4-difluorophenyl)-2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(3,4-difluorophenyl)-2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 47058624) has the molecular formula C19H18F2N4OS and a molecular weight of 388.44 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID47058624
Molecular FormulaC19H18F2N4OS
Molecular Weight388.44 g/mol
Exact Mass388.12
IUPAC NameN-(3,4-difluorophenyl)-2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nncn1C(C)c1ccccc1)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H18F2N4OS/c1-12(14-6-4-3-5-7-14)25-11-22-24-19(25)27-13(2)18(26)23-15-8-9-16(20)17(21)10-15/h3-13H,1-2H3,(H,23,26)
InChIKeyYFXAAKUGCBVPHF-UHFFFAOYSA-N
XLogP4.28
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 ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3,4-difluorophenyl)-2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide with MolForge

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Related Compounds

(2S)-N-(3-chlorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7352391
(2S)-N-(3,4-difluorophenyl)-2-phenylsulfanylpropanamide
CID 970786
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,4-difluorophenyl)propanamide
CID 46619454
(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylpropanamide
CID 7831627
N-(3,4-difluorophenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 24500478
(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8894735
4-[[(2R)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide
CID 7352460
(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
CID 7977493
N-(3,4-difluorophenyl)-2-methoxy-2-phenylacetamide
CID 2956436
2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43148552
(2S)-N-(3-chloro-4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 9274422
N-(3,4-difluorophenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 24500453

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 47058624) is N-(3,4-difluorophenyl)-2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1nncn1C(C)c1ccccc1)C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is YFXAAKUGCBVPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4OS/c1-12(14-6-4-3-5-7-14)25-11-22-24-19(25)27-13(2)18(26)23-15-8-9-16(20)17(21)10-15/h3-13H,1-2H3,(H,23,26).
What are the key properties of N-(3,4-difluorophenyl)-2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(3,4-difluorophenyl)-2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 388.44 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 47058624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).