4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide

C28H30N4O2S — CID 155516351

IUPAC4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(CSc3nnc(CC(C)C)n3Cc3ccccc3)cc2)cc1
InChIInChI=1S/C28H30N4O2S/c1-20(2)17-26-30-31-28(32(26)18-21-7-5-4-6-8-21)35-19-22-9-11-23(12-10-22)27(33)29-24-13-15-25(34-3)16-14-24/h4-16,20H,17-19H2,1-3H3,(H,29,33)
InChIKeyURCOVDUFCAOWFY-UHFFFAOYSA-N
MW486.64 g/mol
LogP6.08
Rot. Bonds10

About 4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide

4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide (PubChem CID 155516351) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is 4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
PubChem CID155516351
Molecular FormulaC28H30N4O2S
Molecular Weight486.64 g/mol
Exact Mass486.21
IUPAC Name4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(CSc3nnc(CC(C)C)n3Cc3ccccc3)cc2)cc1
InChIInChI=1S/C28H30N4O2S/c1-20(2)17-26-30-31-28(32(26)18-21-7-5-4-6-8-21)35-19-22-9-11-23(12-10-22)27(33)29-24-13-15-25(34-3)16-14-24/h4-16,20H,17-19H2,1-3H3,(H,29,33)
InChIKeyURCOVDUFCAOWFY-UHFFFAOYSA-N
XLogP6.08
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

Asn02563583
CID 3167869
N'-({[4-(4-methoxyphenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)-2-methylbenzohydrazide
CID 1302884
3-[2-(5-Cyclohexyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 645028
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-{4-ethyl-5-[(4-methoxy-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-ethanone
CID 647082
N-(4-Methoxy-phenyl)-2-(4-methyl-5-o-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 650012
methyl 3-{[({4-ethyl-5-[(3-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate
CID 655111
2-[5-(4-Methoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenyl-acetamide
CID 655531
3-[2-(4-Ethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 655713
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1144272
{[5-[4-(benzoylamino)phenyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 1156481
3-[[2-[[4-Ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]benzoic acid
CID 1303882
methyl 3-[({[4-ethyl-5-(4-methoxybenzyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
CID 2215171

Frequently Asked Questions

What is the IUPAC name of 4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide?
The IUPAC name of 4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide (CID 155516351) is 4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide.
What is the SMILES notation for 4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide?
The canonical SMILES for 4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide is COc1ccc(NC(=O)c2ccc(CSc3nnc(CC(C)C)n3Cc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide?
The InChIKey is URCOVDUFCAOWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S/c1-20(2)17-26-30-31-28(32(26)18-21-7-5-4-6-8-21)35-19-22-9-11-23(12-10-22)27(33)29-24-13-15-25(34-3)16-14-24/h4-16,20H,17-19H2,1-3H3,(H,29,33).
What are the key properties of 4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide?
4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide has a molecular weight of 486.64 g/mol, XLogP of 6.08, 10 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-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 155516351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).