2,3,5-trichloro-6-hydroxy-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide

C17H21Cl3N4O2S — CID 112841656

IUPAC2,3,5-trichloro-6-hydroxy-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
SMILESCSc1nnc(CCCNC(=O)c2c(O)c(Cl)cc(Cl)c2Cl)n1CC(C)C
InChIInChI=1S/C17H21Cl3N4O2S/c1-9(2)8-24-12(22-23-17(24)27-3)5-4-6-21-16(26)13-14(20)10(18)7-11(19)15(13)25/h7,9,25H,4-6,8H2,1-3H3,(H,21,26)
InChIKeyYTNSMMRGXHAWRU-UHFFFAOYSA-N
MW451.81 g/mol
LogP4.68
Rot. Bonds8

About 2,3,5-trichloro-6-hydroxy-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide

2,3,5-trichloro-6-hydroxy-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (PubChem CID 112841656) has the molecular formula C17H21Cl3N4O2S and a molecular weight of 451.81 g/mol. Its IUPAC name is 2,3,5-trichloro-6-hydroxy-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.

Molecular Properties

Compound Name2,3,5-trichloro-6-hydroxy-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
PubChem CID112841656
Molecular FormulaC17H21Cl3N4O2S
Molecular Weight451.81 g/mol
Exact Mass450.05
IUPAC Name2,3,5-trichloro-6-hydroxy-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
SMILESCSc1nnc(CCCNC(=O)c2c(O)c(Cl)cc(Cl)c2Cl)n1CC(C)C
InChIInChI=1S/C17H21Cl3N4O2S/c1-9(2)8-24-12(22-23-17(24)27-3)5-4-6-21-16(26)13-14(20)10(18)7-11(19)15(13)25/h7,9,25H,4-6,8H2,1-3H3,(H,21,26)
InChIKeyYTNSMMRGXHAWRU-UHFFFAOYSA-N
XLogP4.68
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.81
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2,3,5-trichloro-6-hydroxy-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-propan-2-ylbenzamide
CID 60600999
2,5-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thiophene-3-carboxamide
CID 134013630
5-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1,2-oxazole-3-carboxamide
CID 60601000
2-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 55391316
5-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685121
2,2-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide
CID 60600843
3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 78810172
2,3-dichloro-N-[1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-1-oxopropan-2-yl]benzamide
CID 55842635
6-chloro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1H-indole-2-carboxamide
CID 60513219
2-(2,4-dichlorophenoxy)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 55391087
2-(3-chlorophenyl)-5-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]triazole-4-carboxamide
CID 78810177
7-chloro-3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-benzofuran-2-carboxamide
CID 134013580

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trichloro-6-hydroxy-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
The IUPAC name of 2,3,5-trichloro-6-hydroxy-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (CID 112841656) is 2,3,5-trichloro-6-hydroxy-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.
What is the SMILES notation for 2,3,5-trichloro-6-hydroxy-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
The canonical SMILES for 2,3,5-trichloro-6-hydroxy-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is CSc1nnc(CCCNC(=O)c2c(O)c(Cl)cc(Cl)c2Cl)n1CC(C)C.
What is the InChIKey of 2,3,5-trichloro-6-hydroxy-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
The InChIKey is YTNSMMRGXHAWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl3N4O2S/c1-9(2)8-24-12(22-23-17(24)27-3)5-4-6-21-16(26)13-14(20)10(18)7-11(19)15(13)25/h7,9,25H,4-6,8H2,1-3H3,(H,21,26).
What are the key properties of 2,3,5-trichloro-6-hydroxy-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
2,3,5-trichloro-6-hydroxy-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide has a molecular weight of 451.81 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trichloro-6-hydroxy-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is sourced from PubChem (CID 112841656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).