(2R)-3-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile

C18H25N5S — CID 8850756

IUPAC(2R)-3-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile
SMILESCC[C@H](c1nnc(SC[C@H](C)C#N)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C18H25N5S/c1-5-16(22(3)4)17-20-21-18(24-13-14(2)11-19)23(17)12-15-9-7-6-8-10-15/h6-10,14,16H,5,12-13H2,1-4H3/t14-,16-/m1/s1
InChIKeyRQLJABWDKPLJSH-GDBMZVCRSA-N
MW343.50 g/mol
LogP3.59
Rot. Bonds8

About (2R)-3-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile

(2R)-3-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile (PubChem CID 8850756) has the molecular formula C18H25N5S and a molecular weight of 343.50 g/mol. Its IUPAC name is (2R)-3-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name(2R)-3-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile
PubChem CID8850756
Molecular FormulaC18H25N5S
Molecular Weight343.50 g/mol
Exact Mass343.18
IUPAC Name(2R)-3-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile
SMILESCC[C@H](c1nnc(SC[C@H](C)C#N)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C18H25N5S/c1-5-16(22(3)4)17-20-21-18(24-13-14(2)11-19)23(17)12-15-9-7-6-8-10-15/h6-10,14,16H,5,12-13H2,1-4H3/t14-,16-/m1/s1
InChIKeyRQLJABWDKPLJSH-GDBMZVCRSA-N
XLogP3.59
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-3-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile with MolForge

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Related Compounds

2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 16512178
2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7252499
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7252497
(2S)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetic acid
CID 40810364
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
CID 7252558
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 16512153
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)ethanone
CID 2670368
2-[2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 2670286
N-(4-acetamidophenyl)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41040640
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanone
CID 7252705
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide
CID 2550726
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone
CID 2668323

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile?
The IUPAC name of (2R)-3-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile (CID 8850756) is (2R)-3-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile.
What is the SMILES notation for (2R)-3-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile?
The canonical SMILES for (2R)-3-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile is CC[C@H](c1nnc(SC[C@H](C)C#N)n1Cc1ccccc1)N(C)C.
What is the InChIKey of (2R)-3-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile?
The InChIKey is RQLJABWDKPLJSH-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H25N5S/c1-5-16(22(3)4)17-20-21-18(24-13-14(2)11-19)23(17)12-15-9-7-6-8-10-15/h6-10,14,16H,5,12-13H2,1-4H3/t14-,16-/m1/s1.
What are the key properties of (2R)-3-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile?
(2R)-3-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile has a molecular weight of 343.50 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile is sourced from PubChem (CID 8850756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).