2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide

C21H19N5OS — CID 43040100

IUPAC2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide
SMILESCc1cccc(-c2nnc(SCC(=O)Nc3cccc4ncccc34)n2C)c1
InChIInChI=1S/C21H19N5OS/c1-14-6-3-7-15(12-14)20-24-25-21(26(20)2)28-13-19(27)23-18-10-4-9-17-16(18)8-5-11-22-17/h3-12H,13H2,1-2H3,(H,23,27)
InChIKeyYTNNCNBRDHDBTB-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.07
Rot. Bonds5

About 2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide

2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide (PubChem CID 43040100) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide
PubChem CID43040100
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide
SMILESCc1cccc(-c2nnc(SCC(=O)Nc3cccc4ncccc34)n2C)c1
InChIInChI=1S/C21H19N5OS/c1-14-6-3-7-15(12-14)20-24-25-21(26(20)2)28-13-19(27)23-18-10-4-9-17-16(18)8-5-11-22-17/h3-12H,13H2,1-2H3,(H,23,27)
InChIKeyYTNNCNBRDHDBTB-UHFFFAOYSA-N
XLogP4.07
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-quinolin-5-yl-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 11553194
N-(2,6-dichlorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729998
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-quinolin-5-ylacetamide
CID 41364691
N-(4-chlorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1130255
N-(5-chloro-2-pyridinyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2099727
N-(2-fluorophenyl)-2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500604
N-(2,3-dimethylphenyl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500672
N-(2,5-dimethylphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3445729
2-[[2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 17379544
N-(2,3-dimethylphenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7528499
2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-quinolin-5-ylacetamide
CID 43040259
N-[3-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 3910498

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide?
The IUPAC name of 2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide (CID 43040100) is 2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide.
What is the SMILES notation for 2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide?
The canonical SMILES for 2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide is Cc1cccc(-c2nnc(SCC(=O)Nc3cccc4ncccc34)n2C)c1.
What is the InChIKey of 2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide?
The InChIKey is YTNNCNBRDHDBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c1-14-6-3-7-15(12-14)20-24-25-21(26(20)2)28-13-19(27)23-18-10-4-9-17-16(18)8-5-11-22-17/h3-12H,13H2,1-2H3,(H,23,27).
What are the key properties of 2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide?
2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide has a molecular weight of 389.48 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide is sourced from PubChem (CID 43040100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).