N-(2-methylphenyl)-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

C22H22N4OS — CID 1153473

IUPACN-(2-methylphenyl)-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
SMILESCc1ccccc1NC(=O)CSc1nnc2c(C)cc3ccc(C)c(C)c3n12
InChIInChI=1S/C22H22N4OS/c1-13-9-10-17-11-15(3)21-24-25-22(26(21)20(17)16(13)4)28-12-19(27)23-18-8-6-5-7-14(18)2/h5-11H,12H2,1-4H3,(H,23,27)
InChIKeyZHZNQZVIUZDXRW-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.85
Rot. Bonds4

About N-(2-methylphenyl)-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

N-(2-methylphenyl)-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (PubChem CID 1153473) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
PubChem CID1153473
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC NameN-(2-methylphenyl)-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
SMILESCc1ccccc1NC(=O)CSc1nnc2c(C)cc3ccc(C)c(C)c3n12
InChIInChI=1S/C22H22N4OS/c1-13-9-10-17-11-15(3)21-24-25-22(26(21)20(17)16(13)4)28-12-19(27)23-18-8-6-5-7-14(18)2/h5-11H,12H2,1-4H3,(H,23,27)
InChIKeyZHZNQZVIUZDXRW-UHFFFAOYSA-N
XLogP4.85
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methylphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetamide
CID 9125389
N-(2-methoxyphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 1374021
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 994769
N-(2-bromophenyl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetamide
CID 1143381
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 1153543
2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 1153426
N-(3-acetylphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 983878
N-(2,3-dimethylphenyl)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]acetamide
CID 7940410
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 3898863
2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 16512966
N-(2-methylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1155258
N-(2-ethoxyphenyl)-2-[(16-methyl-4,7-dioxa-11,13,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-12-yl)sulfanyl]acetamide
CID 1135821

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-methylphenyl)-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (CID 1153473) is N-(2-methylphenyl)-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-methylphenyl)-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-methylphenyl)-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is Cc1ccccc1NC(=O)CSc1nnc2c(C)cc3ccc(C)c(C)c3n12.
What is the InChIKey of N-(2-methylphenyl)-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The InChIKey is ZHZNQZVIUZDXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-13-9-10-17-11-15(3)21-24-25-22(26(21)20(17)16(13)4)28-12-19(27)23-18-8-6-5-7-14(18)2/h5-11H,12H2,1-4H3,(H,23,27).
What are the key properties of N-(2-methylphenyl)-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
N-(2-methylphenyl)-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide has a molecular weight of 390.51 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 1153473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).