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

C24H26N6OS — CID 11834475

IUPAC2-[[4-amino-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide
SMILESCCC(C)NC(=O)CSc1nnc(-c2cc(-c3ccc(C)cc3)nc3ccccc23)n1N
InChIInChI=1S/C24H26N6OS/c1-4-16(3)26-22(31)14-32-24-29-28-23(30(24)25)19-13-21(17-11-9-15(2)10-12-17)27-20-8-6-5-7-18(19)20/h5-13,16H,4,14,25H2,1-3H3,(H,26,31)
InChIKeyZPXOWXTZGNZWDW-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.19
Rot. Bonds7

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

2-[[4-amino-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide (PubChem CID 11834475) has the molecular formula C24H26N6OS and a molecular weight of 446.58 g/mol. Its IUPAC name is 2-[[4-amino-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide
PubChem CID11834475
Molecular FormulaC24H26N6OS
Molecular Weight446.58 g/mol
Exact Mass446.19
IUPAC Name2-[[4-amino-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide
SMILESCCC(C)NC(=O)CSc1nnc(-c2cc(-c3ccc(C)cc3)nc3ccccc23)n1N
InChIInChI=1S/C24H26N6OS/c1-4-16(3)26-22(31)14-32-24-29-28-23(30(24)25)19-13-21(17-11-9-15(2)10-12-17)27-20-8-6-5-7-18(19)20/h5-13,16H,4,14,25H2,1-3H3,(H,26,31)
InChIKeyZPXOWXTZGNZWDW-UHFFFAOYSA-N
XLogP4.19
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2559147
2-[[4-amino-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41001259
3-[2-(4-methylphenyl)quinolin-4-yl]-5-methylsulfanyl-1,2,4-triazol-4-amine
CID 2101107
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 2524759
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylacetamide
CID 2595929
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-butan-2-yl]acetamide
CID 7561809
2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 19727339
2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-butan-2-yl]carbamoyl]acetamide
CID 7955175
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4509563
3-[2-(3-bromophenoxy)ethylsulfanyl]-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-4-amine
CID 2119060
N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19727479
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide
CID 18292551

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide?
The IUPAC name of 2-[[4-amino-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide (CID 11834475) is 2-[[4-amino-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide.
What is the SMILES notation for 2-[[4-amino-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide?
The canonical SMILES for 2-[[4-amino-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide is CCC(C)NC(=O)CSc1nnc(-c2cc(-c3ccc(C)cc3)nc3ccccc23)n1N.
What is the InChIKey of 2-[[4-amino-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide?
The InChIKey is ZPXOWXTZGNZWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6OS/c1-4-16(3)26-22(31)14-32-24-29-28-23(30(24)25)19-13-21(17-11-9-15(2)10-12-17)27-20-8-6-5-7-18(19)20/h5-13,16H,4,14,25H2,1-3H3,(H,26,31).
What are the key properties of 2-[[4-amino-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide?
2-[[4-amino-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide has a molecular weight of 446.58 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide is sourced from PubChem (CID 11834475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).