4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-quinolin-6-ylbenzamide

C30H29N5OS — CID 148911027

IUPAC4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-quinolin-6-ylbenzamide
SMILESCC(C)Cc1nnc(SCc2ccc(C(=O)Nc3ccc4ncccc4c3)cc2)n1Cc1ccccc1
InChIInChI=1S/C30H29N5OS/c1-21(2)17-28-33-34-30(35(28)19-22-7-4-3-5-8-22)37-20-23-10-12-24(13-11-23)29(36)32-26-14-15-27-25(18-26)9-6-16-31-27/h3-16,18,21H,17,19-20H2,1-2H3,(H,32,36)
InChIKeyPIQAGDWZXPGPCR-UHFFFAOYSA-N
MW507.66 g/mol
LogP6.62
Rot. Bonds9

About 4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-quinolin-6-ylbenzamide

4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-quinolin-6-ylbenzamide (PubChem CID 148911027) has the molecular formula C30H29N5OS and a molecular weight of 507.66 g/mol. Its IUPAC name is 4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-quinolin-6-ylbenzamide.

Molecular Properties

Compound Name4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-quinolin-6-ylbenzamide
PubChem CID148911027
Molecular FormulaC30H29N5OS
Molecular Weight507.66 g/mol
Exact Mass507.21
IUPAC Name4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-quinolin-6-ylbenzamide
SMILESCC(C)Cc1nnc(SCc2ccc(C(=O)Nc3ccc4ncccc4c3)cc2)n1Cc1ccccc1
InChIInChI=1S/C30H29N5OS/c1-21(2)17-28-33-34-30(35(28)19-22-7-4-3-5-8-22)37-20-23-10-12-24(13-11-23)29(36)32-26-14-15-27-25(18-26)9-6-16-31-27/h3-16,18,21H,17,19-20H2,1-2H3,(H,32,36)
InChIKeyPIQAGDWZXPGPCR-UHFFFAOYSA-N
XLogP6.62
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.66
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-quinolin-6-ylbenzamide with MolForge

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Related Compounds

2-Fluoro-N-{4-[2-(4-methyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-phenyl}-benzamide
CID 1439383
2-({[4-ethyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-4-quinazolinol
CID 135448817
2-({[4-cyclohexyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-4-quinazolinol
CID 135476861
N-isopropyl-2-[(4-methyl-5-quinolin-6-yl-4H-1,2,4-triazol-3-yl)thio]acetamide
CID 2823428
N-(2,4-dimethylphenyl)-4-({[4-methyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}methyl)benzamide
CID 980270
N-(3,5-dimethylphenyl)-4-({[4-ethyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}methyl)benzamide
CID 1290573
4-[(2-{[(4-Methylphenyl)methyl]sulfanyl}-3H-imidazo[4,5-B]pyridin-3-YL)methyl]-N-(2-phenylethyl)benzamide
CID 16020882
2-({[4-ethyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-4-quinazolinol
CID 135423623
3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]-N-(4-propan-2-ylphenyl)benzamide
CID 162669821
Antitrypanosomal agent 8
CID 3131936
N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide
CID 139350163
N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide
CID 139360486

Frequently Asked Questions

What is the IUPAC name of 4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-quinolin-6-ylbenzamide?
The IUPAC name of 4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-quinolin-6-ylbenzamide (CID 148911027) is 4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-quinolin-6-ylbenzamide.
What is the SMILES notation for 4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-quinolin-6-ylbenzamide?
The canonical SMILES for 4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-quinolin-6-ylbenzamide is CC(C)Cc1nnc(SCc2ccc(C(=O)Nc3ccc4ncccc4c3)cc2)n1Cc1ccccc1.
What is the InChIKey of 4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-quinolin-6-ylbenzamide?
The InChIKey is PIQAGDWZXPGPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5OS/c1-21(2)17-28-33-34-30(35(28)19-22-7-4-3-5-8-22)37-20-23-10-12-24(13-11-23)29(36)32-26-14-15-27-25(18-26)9-6-16-31-27/h3-16,18,21H,17,19-20H2,1-2H3,(H,32,36).
What are the key properties of 4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-quinolin-6-ylbenzamide?
4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-quinolin-6-ylbenzamide has a molecular weight of 507.66 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-quinolin-6-ylbenzamide is sourced from PubChem (CID 148911027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).