2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C14H18FN5OS — CID 7249747

IUPAC2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC[C@@H](c1nnc(SCC(N)=O)n1-c1ccc(F)cc1)N(C)C
InChIInChI=1S/C14H18FN5OS/c1-9(19(2)3)13-17-18-14(22-8-12(16)21)20(13)11-6-4-10(15)5-7-11/h4-7,9H,8H2,1-3H3,(H2,16,21)/t9-/m0/s1
InChIKeyHMYODJZNXUWGJA-VIFPVBQESA-N
MW323.40 g/mol
LogP1.61
Rot. Bonds6

About 2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7249747) has the molecular formula C14H18FN5OS and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7249747
Molecular FormulaC14H18FN5OS
Molecular Weight323.40 g/mol
Exact Mass323.12
IUPAC Name2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC[C@@H](c1nnc(SCC(N)=O)n1-c1ccc(F)cc1)N(C)C
InChIInChI=1S/C14H18FN5OS/c1-9(19(2)3)13-17-18-14(22-8-12(16)21)20(13)11-6-4-10(15)5-7-11/h4-7,9H,8H2,1-3H3,(H2,16,21)/t9-/m0/s1
InChIKeyHMYODJZNXUWGJA-VIFPVBQESA-N
XLogP1.61
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 7257035
2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7249581
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone
CID 9323323
1-[2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 7249615
N-cycloheptyl-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7249797
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone
CID 41209340
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-triiodophenyl)acetamide
CID 99676063
3-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7249781
3-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7249783
N'-[2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide
CID 40935203
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 7256979
(1R)-1-[4-(4-fluorophenyl)-5-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 7249793

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7249747) is 2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is C[C@@H](c1nnc(SCC(N)=O)n1-c1ccc(F)cc1)N(C)C.
What is the InChIKey of 2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HMYODJZNXUWGJA-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18FN5OS/c1-9(19(2)3)13-17-18-14(22-8-12(16)21)20(13)11-6-4-10(15)5-7-11/h4-7,9H,8H2,1-3H3,(H2,16,21)/t9-/m0/s1.
What are the key properties of 2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 323.40 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7249747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).