dimethyl-[(1R)-1-phenyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]azanium

C20H24N5OS+ — CID 8787346

IUPACdimethyl-[(1R)-1-phenyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]azanium
SMILESC[NH+](C)[C@@H](CNC(=O)CSc1nncn1-c1ccccc1)c1ccccc1
InChIInChI=1S/C20H23N5OS/c1-24(2)18(16-9-5-3-6-10-16)13-21-19(26)14-27-20-23-22-15-25(20)17-11-7-4-8-12-17/h3-12,15,18H,13-14H2,1-2H3,(H,21,26)/p+1/t18-/m0/s1
InChIKeyRBCFOJBXDUTWIP-SFHVURJKSA-O
MW382.51 g/mol
LogP1.36
Rot. Bonds8

About dimethyl-[(1R)-1-phenyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]azanium

dimethyl-[(1R)-1-phenyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]azanium (PubChem CID 8787346) has the molecular formula C20H24N5OS+ and a molecular weight of 382.51 g/mol. Its IUPAC name is dimethyl-[(1R)-1-phenyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[(1R)-1-phenyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]azanium
PubChem CID8787346
Molecular FormulaC20H24N5OS+
Molecular Weight382.51 g/mol
Exact Mass382.17
IUPAC Namedimethyl-[(1R)-1-phenyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]azanium
SMILESC[NH+](C)[C@@H](CNC(=O)CSc1nncn1-c1ccccc1)c1ccccc1
InChIInChI=1S/C20H23N5OS/c1-24(2)18(16-9-5-3-6-10-16)13-21-19(26)14-27-20-23-22-15-25(20)17-11-7-4-8-12-17/h3-12,15,18H,13-14H2,1-2H3,(H,21,26)/p+1/t18-/m0/s1
InChIKeyRBCFOJBXDUTWIP-SFHVURJKSA-O
XLogP1.36
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze dimethyl-[(1R)-1-phenyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]azanium with MolForge

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Related Compounds

2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide
CID 16529726
dimethyl-[(1R)-2-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1-phenylethyl]azanium
CID 7815472
N-[2-(diethylamino)-2-phenylethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46543061
[(1S)-2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1-phenylethyl]-dimethylazanium
CID 7562998
methyl 4-[[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]benzoate
CID 2477659
N-(3,5-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573218
methyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
CID 9345253
N-[(4-chlorophenyl)methyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2563847
N-[(1R)-1-naphthalen-1-ylethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9345345
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17484977
N-[2-(2,6-difluorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 87006931
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573205

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(1R)-1-phenyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]azanium?
The IUPAC name of dimethyl-[(1R)-1-phenyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]azanium (CID 8787346) is dimethyl-[(1R)-1-phenyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]azanium.
What is the SMILES notation for dimethyl-[(1R)-1-phenyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]azanium?
The canonical SMILES for dimethyl-[(1R)-1-phenyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]azanium is C[NH+](C)[C@@H](CNC(=O)CSc1nncn1-c1ccccc1)c1ccccc1.
What is the InChIKey of dimethyl-[(1R)-1-phenyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]azanium?
The InChIKey is RBCFOJBXDUTWIP-SFHVURJKSA-O. The full InChI is InChI=1S/C20H23N5OS/c1-24(2)18(16-9-5-3-6-10-16)13-21-19(26)14-27-20-23-22-15-25(20)17-11-7-4-8-12-17/h3-12,15,18H,13-14H2,1-2H3,(H,21,26)/p+1/t18-/m0/s1.
What are the key properties of dimethyl-[(1R)-1-phenyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]azanium?
dimethyl-[(1R)-1-phenyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]azanium has a molecular weight of 382.51 g/mol, XLogP of 1.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(1R)-1-phenyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]azanium is sourced from PubChem (CID 8787346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).