2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide

C21H21N7OS — CID 55621146

IUPAC2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)NCc2ccccc2Cn2cncn2)cc1
InChIInChI=1S/C21H21N7OS/c1-16-6-8-19(9-7-16)28-15-24-26-21(28)30-12-20(29)23-10-17-4-2-3-5-18(17)11-27-14-22-13-25-27/h2-9,13-15H,10-12H2,1H3,(H,23,29)
InChIKeyFXPLFEZRWBEXHM-UHFFFAOYSA-N
MW419.51 g/mol
LogP2.62
Rot. Bonds8

About 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide

2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide (PubChem CID 55621146) has the molecular formula C21H21N7OS and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
PubChem CID55621146
Molecular FormulaC21H21N7OS
Molecular Weight419.51 g/mol
Exact Mass419.15
IUPAC Name2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)NCc2ccccc2Cn2cncn2)cc1
InChIInChI=1S/C21H21N7OS/c1-16-6-8-19(9-7-16)28-15-24-26-21(28)30-12-20(29)23-10-17-4-2-3-5-18(17)11-27-14-22-13-25-27/h2-9,13-15H,10-12H2,1H3,(H,23,29)
InChIKeyFXPLFEZRWBEXHM-UHFFFAOYSA-N
XLogP2.62
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-methyl-N'-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]propanehydrazide
CID 39909514
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 39968410
N-(cyclopropylmethyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34832601
N-hexyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34392141
N-[2-(2-methylphenoxy)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55909002
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide
CID 16529726
N-(1,1-diphenylethyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 56522677
6-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid
CID 119219999
2-methyl-N-[3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide
CID 39131822
N-[[4-(diethylsulfamoyl)phenyl]methyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46584438
N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35353776
2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]acetamide
CID 55712349

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide (CID 55621146) is 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide is Cc1ccc(-n2cnnc2SCC(=O)NCc2ccccc2Cn2cncn2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide?
The InChIKey is FXPLFEZRWBEXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7OS/c1-16-6-8-19(9-7-16)28-15-24-26-21(28)30-12-20(29)23-10-17-4-2-3-5-18(17)11-27-14-22-13-25-27/h2-9,13-15H,10-12H2,1H3,(H,23,29).
What are the key properties of 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide?
2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 419.51 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 55621146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).