N-[(1R)-1-(3,4-difluorophenyl)ethyl]-N-methyl-2-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]acetamide

C14H16F2N4O2S — CID 95979846

IUPACN-[(1R)-1-(3,4-difluorophenyl)ethyl]-N-methyl-2-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]acetamide
SMILESC[C@H](c1ccc(F)c(F)c1)N(C)C(=O)Cn1cnnc1[S@@](C)=O
InChIInChI=1S/C14H16F2N4O2S/c1-9(10-4-5-11(15)12(16)6-10)19(2)13(21)7-20-8-17-18-14(20)23(3)22/h4-6,8-9H,7H2,1-3H3/t9-,23-/m1/s1
InChIKeyZRNVYBJVRXKMEU-XQHREBAHSA-N
MW342.37 g/mol
LogP1.51
Rot. Bonds5

About N-[(1R)-1-(3,4-difluorophenyl)ethyl]-N-methyl-2-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]acetamide

N-[(1R)-1-(3,4-difluorophenyl)ethyl]-N-methyl-2-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]acetamide (PubChem CID 95979846) has the molecular formula C14H16F2N4O2S and a molecular weight of 342.37 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-difluorophenyl)ethyl]-N-methyl-2-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-difluorophenyl)ethyl]-N-methyl-2-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]acetamide
PubChem CID95979846
Molecular FormulaC14H16F2N4O2S
Molecular Weight342.37 g/mol
Exact Mass342.10
IUPAC NameN-[(1R)-1-(3,4-difluorophenyl)ethyl]-N-methyl-2-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]acetamide
SMILESC[C@H](c1ccc(F)c(F)c1)N(C)C(=O)Cn1cnnc1[S@@](C)=O
InChIInChI=1S/C14H16F2N4O2S/c1-9(10-4-5-11(15)12(16)6-10)19(2)13(21)7-20-8-17-18-14(20)23(3)22/h4-6,8-9H,7H2,1-3H3/t9-,23-/m1/s1
InChIKeyZRNVYBJVRXKMEU-XQHREBAHSA-N
XLogP1.51
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-(2,4-dioxopyrimidin-1-yl)-N-methylacetamide
CID 31351368
N-[(1R)-1-(3,4-difluorophenyl)ethyl]-N-methyl-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide
CID 97245763
1-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperidine-4-carboxylic acid
CID 119906682
N-[1-(3,4-difluorophenyl)ethyl]-N-methylhexanamide
CID 86918334
N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-thiophen-2-ylacetamide
CID 134026968
N-[1-(3,4-difluorophenyl)ethyl]-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide
CID 134024782
N-butan-2-yl-2-[4-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 78898037
4-amino-N-[1-(3,4-difluorophenyl)ethyl]-N,2-dimethylbutanamide
CID 80542917
N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide
CID 86993538
2-[cyclopropyl(ethyl)amino]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide
CID 78897751
4-[(5-chloro-2-fluorophenyl)methyl]-3-[(R)-methylsulfinyl]-1,2,4-triazole
CID 99826958
N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 51955974

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-difluorophenyl)ethyl]-N-methyl-2-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of N-[(1R)-1-(3,4-difluorophenyl)ethyl]-N-methyl-2-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]acetamide (CID 95979846) is N-[(1R)-1-(3,4-difluorophenyl)ethyl]-N-methyl-2-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-(3,4-difluorophenyl)ethyl]-N-methyl-2-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for N-[(1R)-1-(3,4-difluorophenyl)ethyl]-N-methyl-2-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]acetamide is C[C@H](c1ccc(F)c(F)c1)N(C)C(=O)Cn1cnnc1[S@@](C)=O.
What is the InChIKey of N-[(1R)-1-(3,4-difluorophenyl)ethyl]-N-methyl-2-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]acetamide?
The InChIKey is ZRNVYBJVRXKMEU-XQHREBAHSA-N. The full InChI is InChI=1S/C14H16F2N4O2S/c1-9(10-4-5-11(15)12(16)6-10)19(2)13(21)7-20-8-17-18-14(20)23(3)22/h4-6,8-9H,7H2,1-3H3/t9-,23-/m1/s1.
What are the key properties of N-[(1R)-1-(3,4-difluorophenyl)ethyl]-N-methyl-2-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]acetamide?
N-[(1R)-1-(3,4-difluorophenyl)ethyl]-N-methyl-2-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]acetamide has a molecular weight of 342.37 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-difluorophenyl)ethyl]-N-methyl-2-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 95979846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).