(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide

C21H24N4OS — CID 51574394

IUPAC(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
SMILESCCn1c(Cc2ccccc2)nnc1S[C@@H](C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C21H24N4OS/c1-4-25-18(15-16-11-7-5-8-12-16)22-23-21(25)27-19(20(26)24(2)3)17-13-9-6-10-14-17/h5-14,19H,4,15H2,1-3H3/t19-/m1/s1
InChIKeyYQLHSPDJLRJGMN-LJQANCHMSA-N
MW380.52 g/mol
LogP3.81
Rot. Bonds7

About (2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide

(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide (PubChem CID 51574394) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is (2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
PubChem CID51574394
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
SMILESCCn1c(Cc2ccccc2)nnc1S[C@@H](C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C21H24N4OS/c1-4-25-18(15-16-11-7-5-8-12-16)22-23-21(25)27-19(20(26)24(2)3)17-13-9-6-10-14-17/h5-14,19H,4,15H2,1-3H3/t19-/m1/s1
InChIKeyYQLHSPDJLRJGMN-LJQANCHMSA-N
XLogP3.81
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide with MolForge

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Related Compounds

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylacetamide
CID 84603316
(2S)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 41096371
(2R)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 41096372
2-(1-ethyltetrazol-5-yl)sulfanyl-N,N-dimethyl-2-phenylacetamide
CID 24520390
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 51235908
(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7681702
(2S)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)propan-1-one
CID 7681739
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 7681670
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
CID 16513812
(2S)-N,N-dimethyl-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7715341
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 42982063
(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl-trimethylsilane
CID 56570814

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide?
The IUPAC name of (2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide (CID 51574394) is (2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide?
The canonical SMILES for (2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide is CCn1c(Cc2ccccc2)nnc1S[C@@H](C(=O)N(C)C)c1ccccc1.
What is the InChIKey of (2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide?
The InChIKey is YQLHSPDJLRJGMN-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-4-25-18(15-16-11-7-5-8-12-16)22-23-21(25)27-19(20(26)24(2)3)17-13-9-6-10-14-17/h5-14,19H,4,15H2,1-3H3/t19-/m1/s1.
What are the key properties of (2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide?
(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide has a molecular weight of 380.52 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide is sourced from PubChem (CID 51574394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).