2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

C17H17Cl2N5O2S2 — CID 2214214

IUPAC2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1nccs1
InChIInChI=1S/C17H17Cl2N5O2S2/c1-24-14(3-2-7-26-13-5-4-11(18)9-12(13)19)22-23-17(24)28-10-15(25)21-16-20-6-8-27-16/h4-6,8-9H,2-3,7,10H2,1H3,(H,20,21,25)
InChIKeyODDWGKPDHUNQNE-UHFFFAOYSA-N
MW458.40 g/mol
LogP4.32
Rot. Bonds9

About 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 2214214) has the molecular formula C17H17Cl2N5O2S2 and a molecular weight of 458.40 g/mol. Its IUPAC name is 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID2214214
Molecular FormulaC17H17Cl2N5O2S2
Molecular Weight458.40 g/mol
Exact Mass457.02
IUPAC Name2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1nccs1
InChIInChI=1S/C17H17Cl2N5O2S2/c1-24-14(3-2-7-26-13-5-4-11(18)9-12(13)19)22-23-17(24)28-10-15(25)21-16-20-6-8-27-16/h4-6,8-9H,2-3,7,10H2,1H3,(H,20,21,25)
InChIKeyODDWGKPDHUNQNE-UHFFFAOYSA-N
XLogP4.32
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 2214214) is 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is Cn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1nccs1.
What is the InChIKey of 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is ODDWGKPDHUNQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N5O2S2/c1-24-14(3-2-7-26-13-5-4-11(18)9-12(13)19)22-23-17(24)28-10-15(25)21-16-20-6-8-27-16/h4-6,8-9H,2-3,7,10H2,1H3,(H,20,21,25).
What are the key properties of 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 458.40 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 2214214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).