N-cyclohexyl-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H26N6OS — CID 53127960

IUPACN-cyclohexyl-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1cc(-c2nnc(SCC(=O)NC3CCCCC3)n2C)c(-c2ccccc2)n1
InChIInChI=1S/C21H26N6OS/c1-26-13-17(19(25-26)15-9-5-3-6-10-15)20-23-24-21(27(20)2)29-14-18(28)22-16-11-7-4-8-12-16/h3,5-6,9-10,13,16H,4,7-8,11-12,14H2,1-2H3,(H,22,28)
InChIKeyIPMPEYLCRHHKFF-UHFFFAOYSA-N
MW410.55 g/mol
LogP3.42
Rot. Bonds6

About N-cyclohexyl-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cyclohexyl-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 53127960) has the molecular formula C21H26N6OS and a molecular weight of 410.55 g/mol. Its IUPAC name is N-cyclohexyl-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID53127960
Molecular FormulaC21H26N6OS
Molecular Weight410.55 g/mol
Exact Mass410.19
IUPAC NameN-cyclohexyl-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1cc(-c2nnc(SCC(=O)NC3CCCCC3)n2C)c(-c2ccccc2)n1
InChIInChI=1S/C21H26N6OS/c1-26-13-17(19(25-26)15-9-5-3-6-10-15)20-23-24-21(27(20)2)29-14-18(28)22-16-11-7-4-8-12-16/h3,5-6,9-10,13,16H,4,7-8,11-12,14H2,1-2H3,(H,22,28)
InChIKeyIPMPEYLCRHHKFF-UHFFFAOYSA-N
XLogP3.42
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-cyclohexyl-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopentyl-2-[[4-ethyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127785
2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 53127830
N-(2-ethoxyphenyl)-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127952
N-benzyl-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127833
N-(2,5-dimethylphenyl)-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127938
N-cyclohexyl-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2233841
N-cycloheptyl-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135563486
N-cyclopentyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 860242
N-cycloheptyl-2-[[4-methyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17263214
3-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide
CID 51302944
N-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127836
N-cycloheptyl-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19733214

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclohexyl-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 53127960) is N-cyclohexyl-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1cc(-c2nnc(SCC(=O)NC3CCCCC3)n2C)c(-c2ccccc2)n1.
What is the InChIKey of N-cyclohexyl-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is IPMPEYLCRHHKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6OS/c1-26-13-17(19(25-26)15-9-5-3-6-10-15)20-23-24-21(27(20)2)29-14-18(28)22-16-11-7-4-8-12-16/h3,5-6,9-10,13,16H,4,7-8,11-12,14H2,1-2H3,(H,22,28).
What are the key properties of N-cyclohexyl-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclohexyl-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 410.55 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 53127960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).