2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide

C17H21FN4O2S — CID 7758021

IUPAC2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1
InChIInChI=1S/C17H21FN4O2S/c1-21(2)15(23)11-25-17-20-19-16(12-5-7-13(18)8-6-12)22(17)10-14-4-3-9-24-14/h5-8,14H,3-4,9-11H2,1-2H3/t14-/m0/s1
InChIKeyNNGIEKLVFAJRLR-AWEZNQCLSA-N
MW364.45 g/mol
LogP2.44
Rot. Bonds6

About 2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide

2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide (PubChem CID 7758021) has the molecular formula C17H21FN4O2S and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
PubChem CID7758021
Molecular FormulaC17H21FN4O2S
Molecular Weight364.45 g/mol
Exact Mass364.14
IUPAC Name2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1
InChIInChI=1S/C17H21FN4O2S/c1-21(2)15(23)11-25-17-20-19-16(12-5-7-13(18)8-6-12)22(17)10-14-4-3-9-24-14/h5-8,14H,3-4,9-11H2,1-2H3/t14-/m0/s1
InChIKeyNNGIEKLVFAJRLR-AWEZNQCLSA-N
XLogP2.44
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7252266
N-ethyl-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 42975549
2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 7758054
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 60601020
propan-2-yl 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55309856
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 4022518
2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 7758028
2-[[5-(furan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 1155131
3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 39848012
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 7252258
1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 25363023
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide
CID 55342258

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
The IUPAC name of 2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide (CID 7758021) is 2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide is CN(C)C(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
The InChIKey is NNGIEKLVFAJRLR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21FN4O2S/c1-21(2)15(23)11-25-17-20-19-16(12-5-7-13(18)8-6-12)22(17)10-14-4-3-9-24-14/h5-8,14H,3-4,9-11H2,1-2H3/t14-/m0/s1.
What are the key properties of 2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide has a molecular weight of 364.45 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide is sourced from PubChem (CID 7758021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).