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

C23H28N4O2S — CID 19637313

IUPAC2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2cccc(C)c2)nnc1C(C)Oc1cc(C)cc(C)c1
InChIInChI=1S/C23H28N4O2S/c1-6-27-22(18(5)29-20-12-16(3)10-17(4)13-20)25-26-23(27)30-14-21(28)24-19-9-7-8-15(2)11-19/h7-13,18H,6,14H2,1-5H3,(H,24,28)
InChIKeyBBOBTTDRBBQWJM-UHFFFAOYSA-N
MW424.57 g/mol
LogP5.09
Rot. Bonds8

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

2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 19637313) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
PubChem CID19637313
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2cccc(C)c2)nnc1C(C)Oc1cc(C)cc(C)c1
InChIInChI=1S/C23H28N4O2S/c1-6-27-22(18(5)29-20-12-16(3)10-17(4)13-20)25-26-23(27)30-14-21(28)24-19-9-7-8-15(2)11-19/h7-13,18H,6,14H2,1-5H3,(H,24,28)
InChIKeyBBOBTTDRBBQWJM-UHFFFAOYSA-N
XLogP5.09
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 19637302
2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 19637323
2-[[4-ethyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 17306017
2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 855728
2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 19637320
N-(4-chloro-3-nitrophenyl)-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19637339
N-(3-bromophenyl)-2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883783
N-cyclopropyl-2-[[4-ethyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19636323
2-[[4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 40715243
2-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 17305687
N-(2,4-dichlorophenyl)-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19637309
N-(3,4-dimethylphenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870061

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide (CID 19637313) is 2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide is CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1C(C)Oc1cc(C)cc(C)c1.
What is the InChIKey of 2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The InChIKey is BBOBTTDRBBQWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-6-27-22(18(5)29-20-12-16(3)10-17(4)13-20)25-26-23(27)30-14-21(28)24-19-9-7-8-15(2)11-19/h7-13,18H,6,14H2,1-5H3,(H,24,28).
What are the key properties of 2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 424.57 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 19637313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).