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

C20H28N4O2S — CID 1154475

IUPAC2-[[5-benzyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nnc(Cc2ccccc2)n1C[C@@H]1CCCO1
InChIInChI=1S/C20H28N4O2S/c1-3-23(4-2)19(25)15-27-20-22-21-18(13-16-9-6-5-7-10-16)24(20)14-17-11-8-12-26-17/h5-7,9-10,17H,3-4,8,11-15H2,1-2H3/t17-/m0/s1
InChIKeyMADVJEFVOWMUBP-KRWDZBQOSA-N
MW388.54 g/mol
LogP3.01
Rot. Bonds9

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

2-[[5-benzyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide (PubChem CID 1154475) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 2-[[5-benzyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[5-benzyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
PubChem CID1154475
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name2-[[5-benzyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nnc(Cc2ccccc2)n1C[C@@H]1CCCO1
InChIInChI=1S/C20H28N4O2S/c1-3-23(4-2)19(25)15-27-20-22-21-18(13-16-9-6-5-7-10-16)24(20)14-17-11-8-12-26-17/h5-7,9-10,17H,3-4,8,11-15H2,1-2H3/t17-/m0/s1
InChIKeyMADVJEFVOWMUBP-KRWDZBQOSA-N
XLogP3.01
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-benzyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide with MolForge

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Related Compounds

2-[[5-benzyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 1154468
2-[[5-benzyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1154491
N-benzyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51686548
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 42328442
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylacetamide
CID 84603316
N-ethyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-[(4-phenylmethoxyphenyl)methyl]acetamide
CID 55442214
N-ethyl-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 42975549
2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43812617
N-benzyl-2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19726684
N-benzyl-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-phenylacetamide
CID 41473395
N-ethyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 51141535
2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 25379472

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The IUPAC name of 2-[[5-benzyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide (CID 1154475) is 2-[[5-benzyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[5-benzyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[[5-benzyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide is CCN(CC)C(=O)CSc1nnc(Cc2ccccc2)n1C[C@@H]1CCCO1.
What is the InChIKey of 2-[[5-benzyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The InChIKey is MADVJEFVOWMUBP-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-3-23(4-2)19(25)15-27-20-22-21-18(13-16-9-6-5-7-10-16)24(20)14-17-11-8-12-26-17/h5-7,9-10,17H,3-4,8,11-15H2,1-2H3/t17-/m0/s1.
What are the key properties of 2-[[5-benzyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
2-[[5-benzyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide has a molecular weight of 388.54 g/mol, XLogP of 3.01, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide is sourced from PubChem (CID 1154475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).