[(1R)-1-cyanoethyl] 2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C17H18Cl2N4O2S — CID 7725822

IUPAC[(1R)-1-cyanoethyl] 2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC(C)Cn1c(SCC(=O)O[C@H](C)C#N)nnc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H18Cl2N4O2S/c1-10(2)8-23-16(13-5-4-12(18)6-14(13)19)21-22-17(23)26-9-15(24)25-11(3)7-20/h4-6,10-11H,8-9H2,1-3H3/t11-/m1/s1
InChIKeyVRLVMPGAIZYBDH-LLVKDONJSA-N
MW413.33 g/mol
LogP4.46
Rot. Bonds7

About [(1R)-1-cyanoethyl] 2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

[(1R)-1-cyanoethyl] 2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 7725822) has the molecular formula C17H18Cl2N4O2S and a molecular weight of 413.33 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] 2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] 2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID7725822
Molecular FormulaC17H18Cl2N4O2S
Molecular Weight413.33 g/mol
Exact Mass412.05
IUPAC Name[(1R)-1-cyanoethyl] 2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC(C)Cn1c(SCC(=O)O[C@H](C)C#N)nnc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H18Cl2N4O2S/c1-10(2)8-23-16(13-5-4-12(18)6-14(13)19)21-22-17(23)26-9-15(24)25-11(3)7-20/h4-6,10-11H,8-9H2,1-3H3/t11-/m1/s1
InChIKeyVRLVMPGAIZYBDH-LLVKDONJSA-N
XLogP4.46
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1R)-1-cyanoethyl] 2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

[(1S)-1-cyanoethyl] 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7725838
N-carbamoyl-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7363263
5-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 112777157
[(2R)-1-amino-1-oxopropan-2-yl] 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7725835
N'-[2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide
CID 24637297
(2S)-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 41101706
2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 24576414
[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 115397101
2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 16514298
2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 16958612
(2R)-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 41019949
2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 7725629

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] 2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of [(1R)-1-cyanoethyl] 2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 7725822) is [(1R)-1-cyanoethyl] 2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for [(1R)-1-cyanoethyl] 2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for [(1R)-1-cyanoethyl] 2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CC(C)Cn1c(SCC(=O)O[C@H](C)C#N)nnc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of [(1R)-1-cyanoethyl] 2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is VRLVMPGAIZYBDH-LLVKDONJSA-N. The full InChI is InChI=1S/C17H18Cl2N4O2S/c1-10(2)8-23-16(13-5-4-12(18)6-14(13)19)21-22-17(23)26-9-15(24)25-11(3)7-20/h4-6,10-11H,8-9H2,1-3H3/t11-/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] 2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
[(1R)-1-cyanoethyl] 2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 413.33 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] 2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 7725822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).