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

C24H22N4OS — CID 34574384

IUPAC2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-dihydroacenaphthylen-5-yl)acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc3c4c(cccc24)CC3)n1Cc1ccccc1
InChIInChI=1S/C24H22N4OS/c1-16-26-27-24(28(16)14-17-6-3-2-4-7-17)30-15-22(29)25-21-13-12-19-11-10-18-8-5-9-20(21)23(18)19/h2-9,12-13H,10-11,14-15H2,1H3,(H,25,29)
InChIKeyCAMPBRUDMAMQMQ-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.62
Rot. Bonds6

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

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-dihydroacenaphthylen-5-yl)acetamide (PubChem CID 34574384) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-dihydroacenaphthylen-5-yl)acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-dihydroacenaphthylen-5-yl)acetamide
PubChem CID34574384
Molecular FormulaC24H22N4OS
Molecular Weight414.53 g/mol
Exact Mass414.15
IUPAC Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-dihydroacenaphthylen-5-yl)acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc3c4c(cccc24)CC3)n1Cc1ccccc1
InChIInChI=1S/C24H22N4OS/c1-16-26-27-24(28(16)14-17-6-3-2-4-7-17)30-15-22(29)25-21-13-12-19-11-10-18-8-5-9-20(21)23(18)19/h2-9,12-13H,10-11,14-15H2,1H3,(H,25,29)
InChIKeyCAMPBRUDMAMQMQ-UHFFFAOYSA-N
XLogP4.62
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 1151547
N-(1,2-dihydroacenaphthylen-5-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 34573149
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 1136092
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide
CID 2530193
2-benzylsulfanyl-N-(1,2-dihydroacenaphthylen-5-yl)acetamide
CID 800367
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
CID 18272078
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluoro-5-methylphenyl)acetamide
CID 35625345
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide
CID 40918479
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 7988934
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(ethoxymethyl)phenyl]acetamide
CID 86822587
N-(4-acetylphenyl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1151545
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-morpholin-4-ylphenyl)acetamide
CID 31242447

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-dihydroacenaphthylen-5-yl)acetamide?
The IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-dihydroacenaphthylen-5-yl)acetamide (CID 34574384) is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-dihydroacenaphthylen-5-yl)acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-dihydroacenaphthylen-5-yl)acetamide?
The canonical SMILES for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-dihydroacenaphthylen-5-yl)acetamide is Cc1nnc(SCC(=O)Nc2ccc3c4c(cccc24)CC3)n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-dihydroacenaphthylen-5-yl)acetamide?
The InChIKey is CAMPBRUDMAMQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4OS/c1-16-26-27-24(28(16)14-17-6-3-2-4-7-17)30-15-22(29)25-21-13-12-19-11-10-18-8-5-9-20(21)23(18)19/h2-9,12-13H,10-11,14-15H2,1H3,(H,25,29).
What are the key properties of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-dihydroacenaphthylen-5-yl)acetamide?
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-dihydroacenaphthylen-5-yl)acetamide has a molecular weight of 414.53 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-dihydroacenaphthylen-5-yl)acetamide is sourced from PubChem (CID 34574384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).