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

C24H32N4O2S — CID 17267265

IUPAC2-[[5-(1-adamantylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1NC(=O)CSc1nnc(CC23CC4CC(CC(C4)C2)C3)n1C
InChIInChI=1S/C24H32N4O2S/c1-3-30-20-7-5-4-6-19(20)25-22(29)15-31-23-27-26-21(28(23)2)14-24-11-16-8-17(12-24)10-18(9-16)13-24/h4-7,16-18H,3,8-15H2,1-2H3,(H,25,29)
InChIKeyBUYATSHVUHQFPW-UHFFFAOYSA-N
MW440.61 g/mol
LogP4.70
Rot. Bonds8

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

2-[[5-(1-adamantylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide (PubChem CID 17267265) has the molecular formula C24H32N4O2S and a molecular weight of 440.61 g/mol. Its IUPAC name is 2-[[5-(1-adamantylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(1-adamantylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
PubChem CID17267265
Molecular FormulaC24H32N4O2S
Molecular Weight440.61 g/mol
Exact Mass440.22
IUPAC Name2-[[5-(1-adamantylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1NC(=O)CSc1nnc(CC23CC4CC(CC(C4)C2)C3)n1C
InChIInChI=1S/C24H32N4O2S/c1-3-30-20-7-5-4-6-19(20)25-22(29)15-31-23-27-26-21(28(23)2)14-24-11-16-8-17(12-24)10-18(9-16)13-24/h4-7,16-18H,3,8-15H2,1-2H3,(H,25,29)
InChIKeyBUYATSHVUHQFPW-UHFFFAOYSA-N
XLogP4.70
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 23406210
N-(2-ethoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633550
2-(1-adamantylsulfanyl)-N-(2-ethoxyphenyl)acetamide
CID 8512875
N-(2-ethoxyphenyl)-2-[[4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19717630
2-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 3985166
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 7590722
N-(1-adamantylmethyl)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7714475
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 19641791
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 7648930
2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 19731846
N-(1-adamantyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6495720
2-[[5-[(2-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 19631947

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-adamantylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide?
The IUPAC name of 2-[[5-(1-adamantylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide (CID 17267265) is 2-[[5-(1-adamantylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-(1-adamantylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-(1-adamantylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide is CCOc1ccccc1NC(=O)CSc1nnc(CC23CC4CC(CC(C4)C2)C3)n1C.
What is the InChIKey of 2-[[5-(1-adamantylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide?
The InChIKey is BUYATSHVUHQFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2S/c1-3-30-20-7-5-4-6-19(20)25-22(29)15-31-23-27-26-21(28(23)2)14-24-11-16-8-17(12-24)10-18(9-16)13-24/h4-7,16-18H,3,8-15H2,1-2H3,(H,25,29).
What are the key properties of 2-[[5-(1-adamantylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide?
2-[[5-(1-adamantylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide has a molecular weight of 440.61 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-adamantylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide is sourced from PubChem (CID 17267265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).