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

C23H30N4OS — CID 7714475

IUPACN-(1-adamantylmethyl)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1c(Cc2ccccc2)nnc1SCC(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H30N4OS/c1-27-20(10-16-5-3-2-4-6-16)25-26-22(27)29-14-21(28)24-15-23-11-17-7-18(12-23)9-19(8-17)13-23/h2-6,17-19H,7-15H2,1H3,(H,24,28)
InChIKeyRRBNKZPQCJKNOX-UHFFFAOYSA-N
MW410.59 g/mol
LogP3.83
Rot. Bonds7

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

N-(1-adamantylmethyl)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 7714475) has the molecular formula C23H30N4OS and a molecular weight of 410.59 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID7714475
Molecular FormulaC23H30N4OS
Molecular Weight410.59 g/mol
Exact Mass410.21
IUPAC NameN-(1-adamantylmethyl)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1c(Cc2ccccc2)nnc1SCC(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H30N4OS/c1-27-20(10-16-5-3-2-4-6-16)25-26-22(27)29-14-21(28)24-15-23-11-17-7-18(12-23)9-19(8-17)13-23/h2-6,17-19H,7-15H2,1H3,(H,24,28)
InChIKeyRRBNKZPQCJKNOX-UHFFFAOYSA-N
XLogP3.83
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.59
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 42328442
N-(1-adamantyl)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7681754
N-(1-adamantylmethyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8923728
4-[[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 7363166
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 7714548
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(tert-butylcarbamoyl)acetamide
CID 7681946
N-(3-acetylphenyl)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7714618
N-(1-adamantyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6495720
N-(1-adamantylmethyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4830155
2-[[5-(1-adamantylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 17267265
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 18285275
N-benzyl-2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2150613

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1-adamantylmethyl)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 7714475) is N-(1-adamantylmethyl)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cn1c(Cc2ccccc2)nnc1SCC(=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is RRBNKZPQCJKNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4OS/c1-27-20(10-16-5-3-2-4-6-16)25-26-22(27)29-14-21(28)24-15-23-11-17-7-18(12-23)9-19(8-17)13-23/h2-6,17-19H,7-15H2,1H3,(H,24,28).
What are the key properties of N-(1-adamantylmethyl)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1-adamantylmethyl)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 410.59 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7714475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).