2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

C29H27N5OS — CID 19727339

IUPAC2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccccc4)nc4ccccc34)n2C)cc1
InChIInChI=1S/C29H27N5OS/c1-19(2)20-13-15-22(16-14-20)30-27(35)18-36-29-33-32-28(34(29)3)24-17-26(21-9-5-4-6-10-21)31-25-12-8-7-11-23(24)25/h4-17,19H,18H2,1-3H3,(H,30,35)
InChIKeyPROKRJYTKORWHY-UHFFFAOYSA-N
MW493.64 g/mol
LogP6.55
Rot. Bonds7

About 2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 19727339) has the molecular formula C29H27N5OS and a molecular weight of 493.64 g/mol. Its IUPAC name is 2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
PubChem CID19727339
Molecular FormulaC29H27N5OS
Molecular Weight493.64 g/mol
Exact Mass493.19
IUPAC Name2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccccc4)nc4ccccc34)n2C)cc1
InChIInChI=1S/C29H27N5OS/c1-19(2)20-13-15-22(16-14-20)30-27(35)18-36-29-33-32-28(34(29)3)24-17-26(21-9-5-4-6-10-21)31-25-12-8-7-11-23(24)25/h4-17,19H,18H2,1-3H3,(H,30,35)
InChIKeyPROKRJYTKORWHY-UHFFFAOYSA-N
XLogP6.55
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.64
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide with MolForge

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Related Compounds

N-(4-acetylphenyl)-2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19727356
N-(2,4-difluorophenyl)-2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19727384
2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19727349
N-(3-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19727526
methyl 5-methyl-2-[[2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19727307
propan-2-yl 2-[[2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19727296
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 16514744
N-(4-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 783683
N-(3-chloro-4-fluorophenyl)-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19727675
N-(2,3-dichlorophenyl)-2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19727471
2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 2811826
2-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 986422

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (CID 19727339) is 2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccccc4)nc4ccccc34)n2C)cc1.
What is the InChIKey of 2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is PROKRJYTKORWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5OS/c1-19(2)20-13-15-22(16-14-20)30-27(35)18-36-29-33-32-28(34(29)3)24-17-26(21-9-5-4-6-10-21)31-25-12-8-7-11-23(24)25/h4-17,19H,18H2,1-3H3,(H,30,35).
What are the key properties of 2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 493.64 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 19727339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).