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

C21H24N4OS — CID 155550627

IUPAC4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESCC(C)Cc1nnc(SCc2ccc(C(N)=O)cc2)n1Cc1ccccc1
InChIInChI=1S/C21H24N4OS/c1-15(2)12-19-23-24-21(25(19)13-16-6-4-3-5-7-16)27-14-17-8-10-18(11-9-17)20(22)26/h3-11,15H,12-14H2,1-2H3,(H2,22,26)
InChIKeyXAVWJHBFTVIFEL-UHFFFAOYSA-N
MW380.52 g/mol
LogP3.92
Rot. Bonds8

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

4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (PubChem CID 155550627) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound Name4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
PubChem CID155550627
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESCC(C)Cc1nnc(SCc2ccc(C(N)=O)cc2)n1Cc1ccccc1
InChIInChI=1S/C21H24N4OS/c1-15(2)12-19-23-24-21(25(19)13-16-6-4-3-5-7-16)27-14-17-8-10-18(11-9-17)20(22)26/h3-11,15H,12-14H2,1-2H3,(H2,22,26)
InChIKeyXAVWJHBFTVIFEL-UHFFFAOYSA-N
XLogP3.92
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

Triazole 1c
CID 121237836
CID 121304408
CID 121304408
CID 121304414
CID 121304414
CID 121304426
CID 121304426
CID 121304441
CID 121304441
N-[1-(4-ethyl-5-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 2995925
N-[(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-methylbenzamide
CID 6497721
3-Methyl-benzoic acid N'-[2-(5-cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 855092
4-Methyl-benzoic acid N'-[2-(5-isopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 855581
4-Methyl-benzoic acid N'-[2-(5-cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 855582
N'-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide
CID 2081874
3-Methyl-benzoic acid N'-[2-(5-isopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 3217135

Frequently Asked Questions

What is the IUPAC name of 4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The IUPAC name of 4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (CID 155550627) is 4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for 4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The canonical SMILES for 4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is CC(C)Cc1nnc(SCc2ccc(C(N)=O)cc2)n1Cc1ccccc1.
What is the InChIKey of 4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The InChIKey is XAVWJHBFTVIFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-15(2)12-19-23-24-21(25(19)13-16-6-4-3-5-7-16)27-14-17-8-10-18(11-9-17)20(22)26/h3-11,15H,12-14H2,1-2H3,(H2,22,26).
What are the key properties of 4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide has a molecular weight of 380.52 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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]benzamide is sourced from PubChem (CID 155550627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).