2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)acetamide

C17H21ClN6O2S — CID 2648584

IUPAC2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)acetamide
SMILESNn1c(SCC(=O)NC(=O)NC2CCCCC2)nnc1-c1ccccc1Cl
InChIInChI=1S/C17H21ClN6O2S/c18-13-9-5-4-8-12(13)15-22-23-17(24(15)19)27-10-14(25)21-16(26)20-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10,19H2,(H2,20,21,25,26)
InChIKeyBGLBUDXTHVUTOW-UHFFFAOYSA-N
MW408.92 g/mol
LogP2.56
Rot. Bonds5

About 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)acetamide

2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)acetamide (PubChem CID 2648584) has the molecular formula C17H21ClN6O2S and a molecular weight of 408.92 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)acetamide
PubChem CID2648584
Molecular FormulaC17H21ClN6O2S
Molecular Weight408.92 g/mol
Exact Mass408.11
IUPAC Name2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)acetamide
SMILESNn1c(SCC(=O)NC(=O)NC2CCCCC2)nnc1-c1ccccc1Cl
InChIInChI=1S/C17H21ClN6O2S/c18-13-9-5-4-8-12(13)15-22-23-17(24(15)19)27-10-14(25)21-16(26)20-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10,19H2,(H2,20,21,25,26)
InChIKeyBGLBUDXTHVUTOW-UHFFFAOYSA-N
XLogP2.56
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.92
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)acetamide with MolForge

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Related Compounds

(2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide
CID 7184209
2-[[4-amino-5-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopentylcarbamoyl)acetamide
CID 4845048
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylcarbamoyl)acetamide
CID 7845143
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopentylcarbamoyl)acetamide
CID 7398034
ethyl N-[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 7184095
N-(cyclohexylcarbamoyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4813014
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7184634
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 78457636
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 4666373
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 78457593
N-(tert-butylcarbamoyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500683
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 2590885

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)acetamide (CID 2648584) is 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)acetamide is Nn1c(SCC(=O)NC(=O)NC2CCCCC2)nnc1-c1ccccc1Cl.
What is the InChIKey of 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)acetamide?
The InChIKey is BGLBUDXTHVUTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6O2S/c18-13-9-5-4-8-12(13)15-22-23-17(24(15)19)27-10-14(25)21-16(26)20-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10,19H2,(H2,20,21,25,26).
What are the key properties of 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)acetamide?
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)acetamide has a molecular weight of 408.92 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)acetamide is sourced from PubChem (CID 2648584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).