N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C18H16F2N4OS — CID 8787049

IUPACN-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC[C@H](NC(=O)CSc1nncn1-c1ccccc1)c1ccc(F)cc1F
InChIInChI=1S/C18H16F2N4OS/c1-12(15-8-7-13(19)9-16(15)20)22-17(25)10-26-18-23-21-11-24(18)14-5-3-2-4-6-14/h2-9,11-12H,10H2,1H3,(H,22,25)/t12-/m0/s1
InChIKeyZXIPGSWBYXWOAW-LBPRGKRZSA-N
MW374.42 g/mol
LogP3.52
Rot. Bonds6

About N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 8787049) has the molecular formula C18H16F2N4OS and a molecular weight of 374.42 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID8787049
Molecular FormulaC18H16F2N4OS
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC NameN-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC[C@H](NC(=O)CSc1nncn1-c1ccccc1)c1ccc(F)cc1F
InChIInChI=1S/C18H16F2N4OS/c1-12(15-8-7-13(19)9-16(15)20)22-17(25)10-26-18-23-21-11-24(18)14-5-3-2-4-6-14/h2-9,11-12H,10H2,1H3,(H,22,25)/t12-/m0/s1
InChIKeyZXIPGSWBYXWOAW-LBPRGKRZSA-N
XLogP3.52
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-naphthalen-1-ylethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9345345
N-[1-(2,4-difluorophenyl)ethyl]-2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112784157
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 8787045
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16529770
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17484977
N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16529731
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7168713
N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9345462
2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
CID 40670109
N-[1-(2,4-difluorophenyl)ethyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55319375
N-[1-(2,4-difluorophenyl)ethyl]-2-quinolin-2-ylsulfanylacetamide
CID 42984842
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(3-fluorophenyl)ethyl]acetamide
CID 51932707

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 8787049) is N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C[C@H](NC(=O)CSc1nncn1-c1ccccc1)c1ccc(F)cc1F.
What is the InChIKey of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is ZXIPGSWBYXWOAW-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16F2N4OS/c1-12(15-8-7-13(19)9-16(15)20)22-17(25)10-26-18-23-21-11-24(18)14-5-3-2-4-6-14/h2-9,11-12H,10H2,1H3,(H,22,25)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 374.42 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 8787049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).