2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide

C25H30N4OS — CID 3167584

IUPAC2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide
SMILESCC1CCCCC1NC(=O)CSc1nnc(Cc2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C25H30N4OS/c1-19-10-8-9-15-22(19)26-24(30)18-31-25-28-27-23(16-20-11-4-2-5-12-20)29(25)17-21-13-6-3-7-14-21/h2-7,11-14,19,22H,8-10,15-18H2,1H3,(H,26,30)
InChIKeySTRUBGMLBVSPHM-UHFFFAOYSA-N
MW434.61 g/mol
LogP4.70
Rot. Bonds8

About 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide

2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide (PubChem CID 3167584) has the molecular formula C25H30N4OS and a molecular weight of 434.61 g/mol. Its IUPAC name is 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide
PubChem CID3167584
Molecular FormulaC25H30N4OS
Molecular Weight434.61 g/mol
Exact Mass434.21
IUPAC Name2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide
SMILESCC1CCCCC1NC(=O)CSc1nnc(Cc2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C25H30N4OS/c1-19-10-8-9-15-22(19)26-24(30)18-31-25-28-27-23(16-20-11-4-2-5-12-20)29(25)17-21-13-6-3-7-14-21/h2-7,11-14,19,22H,8-10,15-18H2,1H3,(H,26,30)
InChIKeySTRUBGMLBVSPHM-UHFFFAOYSA-N
XLogP4.70
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 7815553
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 2652001
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 2586119
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 3167279
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylacetamide
CID 17302824
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7855356
N-[[4-methyl-5-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126177063
2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 126332825
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 1130303
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7994631
N-(2-methylcyclohexyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4566895
2-[[4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 126350334

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide?
The IUPAC name of 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide (CID 3167584) is 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide.
What is the SMILES notation for 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide?
The canonical SMILES for 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide is CC1CCCCC1NC(=O)CSc1nnc(Cc2ccccc2)n1Cc1ccccc1.
What is the InChIKey of 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide?
The InChIKey is STRUBGMLBVSPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4OS/c1-19-10-8-9-15-22(19)26-24(30)18-31-25-28-27-23(16-20-11-4-2-5-12-20)29(25)17-21-13-6-3-7-14-21/h2-7,11-14,19,22H,8-10,15-18H2,1H3,(H,26,30).
What are the key properties of 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide?
2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide has a molecular weight of 434.61 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide is sourced from PubChem (CID 3167584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).