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

C19H28N4O2S — CID 60529563

IUPACN-[2-(3-methylbutoxy)ethyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccccc1-n1c(C)nnc1SCC(=O)NCCOCCC(C)C
InChIInChI=1S/C19H28N4O2S/c1-14(2)9-11-25-12-10-20-18(24)13-26-19-22-21-16(4)23(19)17-8-6-5-7-15(17)3/h5-8,14H,9-13H2,1-4H3,(H,20,24)
InChIKeyLHENCWRJIDLJES-UHFFFAOYSA-N
MW376.53 g/mol
LogP3.16
Rot. Bonds10

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

N-[2-(3-methylbutoxy)ethyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 60529563) has the molecular formula C19H28N4O2S and a molecular weight of 376.53 g/mol. Its IUPAC name is N-[2-(3-methylbutoxy)ethyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(3-methylbutoxy)ethyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID60529563
Molecular FormulaC19H28N4O2S
Molecular Weight376.53 g/mol
Exact Mass376.19
IUPAC NameN-[2-(3-methylbutoxy)ethyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccccc1-n1c(C)nnc1SCC(=O)NCCOCCC(C)C
InChIInChI=1S/C19H28N4O2S/c1-14(2)9-11-25-12-10-20-18(24)13-26-19-22-21-16(4)23(19)17-8-6-5-7-15(17)3/h5-8,14H,9-13H2,1-4H3,(H,20,24)
InChIKeyLHENCWRJIDLJES-UHFFFAOYSA-N
XLogP3.16
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 40663614
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 40728436
N-benzyl-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2544085
N-(3-methylbutyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2604325
N-[2-(3-methylbutoxy)ethyl]-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55876049
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide
CID 9488024
N-(2,5-dimethylphenyl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40550229
N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40668304
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-1-ylethyl)acetamide
CID 46608257
3-methyl-N-[4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide
CID 40550046
N-(3-methylbutylcarbamoyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536273
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41425707

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylbutoxy)ethyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(3-methylbutoxy)ethyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 60529563) is N-[2-(3-methylbutoxy)ethyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(3-methylbutoxy)ethyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(3-methylbutoxy)ethyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccccc1-n1c(C)nnc1SCC(=O)NCCOCCC(C)C.
What is the InChIKey of N-[2-(3-methylbutoxy)ethyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LHENCWRJIDLJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2S/c1-14(2)9-11-25-12-10-20-18(24)13-26-19-22-21-16(4)23(19)17-8-6-5-7-15(17)3/h5-8,14H,9-13H2,1-4H3,(H,20,24).
What are the key properties of N-[2-(3-methylbutoxy)ethyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-(3-methylbutoxy)ethyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 376.53 g/mol, XLogP of 3.16, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylbutoxy)ethyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 60529563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).