2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C18H21N5O3S — CID 652126

IUPAC2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nnc(COc3cccc(C)c3C)n2C)no1
InChIInChI=1S/C18H21N5O3S/c1-11-6-5-7-14(13(11)3)25-9-16-20-21-18(23(16)4)27-10-17(24)19-15-8-12(2)26-22-15/h5-8H,9-10H2,1-4H3,(H,19,22,24)
InChIKeyGYMIZHMOQIOAGT-UHFFFAOYSA-N
MW387.47 g/mol
LogP3.04
Rot. Bonds7

About 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 652126) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID652126
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Name2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nnc(COc3cccc(C)c3C)n2C)no1
InChIInChI=1S/C18H21N5O3S/c1-11-6-5-7-14(13(11)3)25-9-16-20-21-18(23(16)4)27-10-17(24)19-15-8-12(2)26-22-15/h5-8H,9-10H2,1-4H3,(H,19,22,24)
InChIKeyGYMIZHMOQIOAGT-UHFFFAOYSA-N
XLogP3.04
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-(2,3-Dimethyl-phenoxymethyl)-4-furan-2-ylmethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 650460
N-(5-Methyl-isoxazol-3-yl)-2-(4-methyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 654193
2-(4-Furan-2-ylmethyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 1071707
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 1373485
2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2530569
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 4883596
2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2101665
2-(4-Benzyl-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 2586077
N-(5-Methyl-isoxazol-3-yl)-2-(4-methyl-5-m-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 646642
2-(4-Ethyl-5-o-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 651184
2-[5-(3,4-Dimethoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 653927
2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 1153206

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 652126) is 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CSc2nnc(COc3cccc(C)c3C)n2C)no1.
What is the InChIKey of 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is GYMIZHMOQIOAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-11-6-5-7-14(13(11)3)25-9-16-20-21-18(23(16)4)27-10-17(24)19-15-8-12(2)26-22-15/h5-8H,9-10H2,1-4H3,(H,19,22,24).
What are the key properties of 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 387.47 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 652126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).