2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide

C18H25ClN4O2S — CID 55400017

IUPAC2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide
SMILESCCCCCCNC(=O)CSc1nnc(COc2ccccc2Cl)n1C
InChIInChI=1S/C18H25ClN4O2S/c1-3-4-5-8-11-20-17(24)13-26-18-22-21-16(23(18)2)12-25-15-10-7-6-9-14(15)19/h6-7,9-10H,3-5,8,11-13H2,1-2H3,(H,20,24)
InChIKeyGELRHUATGXIWLM-UHFFFAOYSA-N
MW396.94 g/mol
LogP3.84
Rot. Bonds11

About 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide

2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide (PubChem CID 55400017) has the molecular formula C18H25ClN4O2S and a molecular weight of 396.94 g/mol. Its IUPAC name is 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide.

Molecular Properties

Compound Name2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide
PubChem CID55400017
Molecular FormulaC18H25ClN4O2S
Molecular Weight396.94 g/mol
Exact Mass396.14
IUPAC Name2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide
SMILESCCCCCCNC(=O)CSc1nnc(COc2ccccc2Cl)n1C
InChIInChI=1S/C18H25ClN4O2S/c1-3-4-5-8-11-20-17(24)13-26-18-22-21-16(23(18)2)12-25-15-10-7-6-9-14(15)19/h6-7,9-10H,3-5,8,11-13H2,1-2H3,(H,20,24)
InChIKeyGELRHUATGXIWLM-UHFFFAOYSA-N
XLogP3.84
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.94
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 9404430
N-butyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7755029
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 1305549
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 34432259
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 7427274
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 24686484
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 46793376
N-(3-chloro-4-fluorophenyl)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19631868
2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 1232451
N-(2-chlorophenyl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1176616
methyl 3-[[2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 36541327
N-(2-chlorophenyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19632963

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide?
The IUPAC name of 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide (CID 55400017) is 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide.
What is the SMILES notation for 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide?
The canonical SMILES for 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide is CCCCCCNC(=O)CSc1nnc(COc2ccccc2Cl)n1C.
What is the InChIKey of 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide?
The InChIKey is GELRHUATGXIWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O2S/c1-3-4-5-8-11-20-17(24)13-26-18-22-21-16(23(18)2)12-25-15-10-7-6-9-14(15)19/h6-7,9-10H,3-5,8,11-13H2,1-2H3,(H,20,24).
What are the key properties of 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide?
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide has a molecular weight of 396.94 g/mol, XLogP of 3.84, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide is sourced from PubChem (CID 55400017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).