2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide

C21H29N5O2S — CID 46574296

IUPAC2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide
SMILESCC(=O)Nc1cccc(-n2cnnc2SC(C)C(=O)NC2CCCC(C)C2C)c1
InChIInChI=1S/C21H29N5O2S/c1-13-7-5-10-19(14(13)2)24-20(28)15(3)29-21-25-22-12-26(21)18-9-6-8-17(11-18)23-16(4)27/h6,8-9,11-15,19H,5,7,10H2,1-4H3,(H,23,27)(H,24,28)
InChIKeySSYPILBIZWHZQD-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.65
Rot. Bonds6

About 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide

2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide (PubChem CID 46574296) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide.

Molecular Properties

Compound Name2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide
PubChem CID46574296
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide
SMILESCC(=O)Nc1cccc(-n2cnnc2SC(C)C(=O)NC2CCCC(C)C2C)c1
InChIInChI=1S/C21H29N5O2S/c1-13-7-5-10-19(14(13)2)24-20(28)15(3)29-21-25-22-12-26(21)18-9-6-8-17(11-18)23-16(4)27/h6,8-9,11-15,19H,5,7,10H2,1-4H3,(H,23,27)(H,24,28)
InChIKeySSYPILBIZWHZQD-UHFFFAOYSA-N
XLogP3.65
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide with MolForge

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Related Compounds

(2R)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 7902700
(2R)-2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 25348902
N-(2,3-dimethylcyclohexyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4828593
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 55567914
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-acetylphenyl)propanamide
CID 46574168
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 55569321
(2R)-2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51934612
(2S)-2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 25345802
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide
CID 46574256
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 11915021
N-(2,3-dimethylcyclohexyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 4828172
(2R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 11926010

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide?
The IUPAC name of 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide (CID 46574296) is 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide.
What is the SMILES notation for 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide?
The canonical SMILES for 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide is CC(=O)Nc1cccc(-n2cnnc2SC(C)C(=O)NC2CCCC(C)C2C)c1.
What is the InChIKey of 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide?
The InChIKey is SSYPILBIZWHZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-13-7-5-10-19(14(13)2)24-20(28)15(3)29-21-25-22-12-26(21)18-9-6-8-17(11-18)23-16(4)27/h6,8-9,11-15,19H,5,7,10H2,1-4H3,(H,23,27)(H,24,28).
What are the key properties of 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide?
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide has a molecular weight of 415.56 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide is sourced from PubChem (CID 46574296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).