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

C22H26N4OS — CID 42741662

IUPACN-(3-methylbutyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)NCCC(C)C)n2-c2ccccc2)cc1
InChIInChI=1S/C22H26N4OS/c1-16(2)13-14-23-20(27)15-28-22-25-24-21(18-11-9-17(3)10-12-18)26(22)19-7-5-4-6-8-19/h4-12,16H,13-15H2,1-3H3,(H,23,27)
InChIKeyMKCUCJTVBJQZSA-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.50
Rot. Bonds8

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

N-(3-methylbutyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 42741662) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID42741662
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC NameN-(3-methylbutyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)NCCC(C)C)n2-c2ccccc2)cc1
InChIInChI=1S/C22H26N4OS/c1-16(2)13-14-23-20(27)15-28-22-25-24-21(18-11-9-17(3)10-12-18)26(22)19-7-5-4-6-8-19/h4-12,16H,13-15H2,1-3H3,(H,23,27)
InChIKeyMKCUCJTVBJQZSA-UHFFFAOYSA-N
XLogP4.50
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 2546392
N-[(4-methylphenyl)methyl]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2967319
N-(3-methylbutan-2-yl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42741664
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide
CID 16532076
N-benzhydryl-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3281126
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-pentylacetamide
CID 17483969
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethyl)acetamide
CID 42741666
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide
CID 2085678
N-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042103
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hexylacetamide
CID 40670280
N-(2-hydroxyethyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46267489
N-(4-bromophenyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040936

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-methylbutyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 42741662) is N-(3-methylbutyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-methylbutyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-methylbutyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-c2nnc(SCC(=O)NCCC(C)C)n2-c2ccccc2)cc1.
What is the InChIKey of N-(3-methylbutyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is MKCUCJTVBJQZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-16(2)13-14-23-20(27)15-28-22-25-24-21(18-11-9-17(3)10-12-18)26(22)19-7-5-4-6-8-19/h4-12,16H,13-15H2,1-3H3,(H,23,27).
What are the key properties of N-(3-methylbutyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-methylbutyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 394.54 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 42741662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).