N-[2-(2-methoxyphenoxy)ethyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H24N4O3S — CID 40750135

IUPACN-[2-(2-methoxyphenoxy)ethyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1OCCNC(=O)CSc1nnc(-c2ccccc2C)n1C
InChIInChI=1S/C21H24N4O3S/c1-15-8-4-5-9-16(15)20-23-24-21(25(20)2)29-14-19(26)22-12-13-28-18-11-7-6-10-17(18)27-3/h4-11H,12-14H2,1-3H3,(H,22,26)
InChIKeyUCCDVXNBEZKWAA-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.09
Rot. Bonds9

About N-[2-(2-methoxyphenoxy)ethyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-(2-methoxyphenoxy)ethyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 40750135) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[2-(2-methoxyphenoxy)ethyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(2-methoxyphenoxy)ethyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID40750135
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-[2-(2-methoxyphenoxy)ethyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1OCCNC(=O)CSc1nnc(-c2ccccc2C)n1C
InChIInChI=1S/C21H24N4O3S/c1-15-8-4-5-9-16(15)20-23-24-21(25(20)2)29-14-19(26)22-12-13-28-18-11-7-6-10-17(18)27-3/h4-11H,12-14H2,1-3H3,(H,22,26)
InChIKeyUCCDVXNBEZKWAA-UHFFFAOYSA-N
XLogP3.09
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40629726
N-ethyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18078110
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 7897372
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 7556362
2-[[2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-propan-2-ylacetamide
CID 9341070
N-[(2S)-1-methoxypropan-2-yl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7897708
N-[2-(2-methoxyphenyl)ethyl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8807165
N-[(2-fluorophenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9341206
2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 17263013
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 994769
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 7515667
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 17410478

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyphenoxy)ethyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(2-methoxyphenoxy)ethyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 40750135) is N-[2-(2-methoxyphenoxy)ethyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(2-methoxyphenoxy)ethyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(2-methoxyphenoxy)ethyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccccc1OCCNC(=O)CSc1nnc(-c2ccccc2C)n1C.
What is the InChIKey of N-[2-(2-methoxyphenoxy)ethyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is UCCDVXNBEZKWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-15-8-4-5-9-16(15)20-23-24-21(25(20)2)29-14-19(26)22-12-13-28-18-11-7-6-10-17(18)27-3/h4-11H,12-14H2,1-3H3,(H,22,26).
What are the key properties of N-[2-(2-methoxyphenoxy)ethyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-(2-methoxyphenoxy)ethyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 412.52 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyphenoxy)ethyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 40750135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).