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

C17H20Cl2N4S — CID 112777157

IUPAC5-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
SMILESCC(C)Cn1c(SCCCCC#N)nnc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H20Cl2N4S/c1-12(2)11-23-16(14-7-6-13(18)10-15(14)19)21-22-17(23)24-9-5-3-4-8-20/h6-7,10,12H,3-5,9,11H2,1-2H3
InChIKeyRHXVIVGTBFFAPY-UHFFFAOYSA-N
MW383.35 g/mol
LogP5.69
Rot. Bonds8

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

5-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile (PubChem CID 112777157) has the molecular formula C17H20Cl2N4S and a molecular weight of 383.35 g/mol. Its IUPAC name is 5-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile.

Molecular Properties

Compound Name5-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
PubChem CID112777157
Molecular FormulaC17H20Cl2N4S
Molecular Weight383.35 g/mol
Exact Mass382.08
IUPAC Name5-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
SMILESCC(C)Cn1c(SCCCCC#N)nnc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H20Cl2N4S/c1-12(2)11-23-16(14-7-6-13(18)10-15(14)19)21-22-17(23)24-9-5-3-4-8-20/h6-7,10,12H,3-5,9,11H2,1-2H3
InChIKeyRHXVIVGTBFFAPY-UHFFFAOYSA-N
XLogP5.69
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.35
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-cyanoethyl] 2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7725822
3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 4856967
N-carbamoyl-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7363263
[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 115397101
N'-[2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide
CID 24637297
2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 16958612
2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 24576414
(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-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 16514298
5-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 112785659
[(1S)-1-cyanoethyl] 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7725838
5-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 112778208

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile?
The IUPAC name of 5-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile (CID 112777157) is 5-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile.
What is the SMILES notation for 5-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile?
The canonical SMILES for 5-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile is CC(C)Cn1c(SCCCCC#N)nnc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 5-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile?
The InChIKey is RHXVIVGTBFFAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N4S/c1-12(2)11-23-16(14-7-6-13(18)10-15(14)19)21-22-17(23)24-9-5-3-4-8-20/h6-7,10,12H,3-5,9,11H2,1-2H3.
What are the key properties of 5-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile?
5-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile has a molecular weight of 383.35 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile is sourced from PubChem (CID 112777157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).