N-(2-chlorophenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

C21H19ClN4OS — CID 16957888

IUPACN-(2-chlorophenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
SMILESCc1cc(C)c2c(c1)c(C)cc1nnc(SCC(=O)Nc3ccccc3Cl)n12
InChIInChI=1S/C21H19ClN4OS/c1-12-8-14(3)20-15(9-12)13(2)10-18-24-25-21(26(18)20)28-11-19(27)23-17-7-5-4-6-16(17)22/h4-10H,11H2,1-3H3,(H,23,27)
InChIKeyYBPXUVHVODLMPK-UHFFFAOYSA-N
MW410.93 g/mol
LogP5.19
Rot. Bonds4

About N-(2-chlorophenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

N-(2-chlorophenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (PubChem CID 16957888) has the molecular formula C21H19ClN4OS and a molecular weight of 410.93 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
PubChem CID16957888
Molecular FormulaC21H19ClN4OS
Molecular Weight410.93 g/mol
Exact Mass410.10
IUPAC NameN-(2-chlorophenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
SMILESCc1cc(C)c2c(c1)c(C)cc1nnc(SCC(=O)Nc3ccccc3Cl)n12
InChIInChI=1S/C21H19ClN4OS/c1-12-8-14(3)20-15(9-12)13(2)10-18-24-25-21(26(18)20)28-11-19(27)23-17-7-5-4-6-16(17)22/h4-10H,11H2,1-3H3,(H,23,27)
InChIKeyYBPXUVHVODLMPK-UHFFFAOYSA-N
XLogP5.19
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.93
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 1153315
N-(3-methoxyphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 1153321
N-(2,5-dimethylphenyl)-3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 46304393
N-[(4-fluorophenyl)methyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 17447207
N-(4-chlorophenyl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 16876575
N-(2,4-dimethoxyphenyl)-3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 39758475
N-(2-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1092241
N-(1,1-dioxothiolan-3-yl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 4793397
N-(2-ethylphenyl)-2-[[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]acetamide
CID 37137317
N-(2-chlorophenyl)-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306214
N-(2-chlorophenyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1005687
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46300858

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (CID 16957888) is N-(2-chlorophenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is Cc1cc(C)c2c(c1)c(C)cc1nnc(SCC(=O)Nc3ccccc3Cl)n12.
What is the InChIKey of N-(2-chlorophenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The InChIKey is YBPXUVHVODLMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4OS/c1-12-8-14(3)20-15(9-12)13(2)10-18-24-25-21(26(18)20)28-11-19(27)23-17-7-5-4-6-16(17)22/h4-10H,11H2,1-3H3,(H,23,27).
What are the key properties of N-(2-chlorophenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
N-(2-chlorophenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide has a molecular weight of 410.93 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 16957888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).