N-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H23ClN6OS — CID 53127836

IUPACN-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nn(C)cc2-c2nnc(SCC(=O)NCc3ccccc3Cl)n2C)cc1
InChIInChI=1S/C23H23ClN6OS/c1-15-8-10-16(11-9-15)21-18(13-29(2)28-21)22-26-27-23(30(22)3)32-14-20(31)25-12-17-6-4-5-7-19(17)24/h4-11,13H,12,14H2,1-3H3,(H,25,31)
InChIKeyQCRYQJVYZZKJIA-UHFFFAOYSA-N
MW467.00 g/mol
LogP4.25
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 53127836) has the molecular formula C23H23ClN6OS and a molecular weight of 467.00 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID53127836
Molecular FormulaC23H23ClN6OS
Molecular Weight467.00 g/mol
Exact Mass466.13
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nn(C)cc2-c2nnc(SCC(=O)NCc3ccccc3Cl)n2C)cc1
InChIInChI=1S/C23H23ClN6OS/c1-15-8-10-16(11-9-15)21-18(13-29(2)28-21)22-26-27-23(30(22)3)32-14-20(31)25-12-17-6-4-5-7-19(17)24/h4-11,13H,12,14H2,1-3H3,(H,25,31)
InChIKeyQCRYQJVYZZKJIA-UHFFFAOYSA-N
XLogP4.25
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.00
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-chlorophenyl)methyl]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7690563
2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 53127830
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide
CID 2408204
N-(2,3-dimethylphenyl)-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127787
N-(2,5-dimethylphenyl)-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127938
ethyl 2-[[2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 53127809
N-(3-ethylphenyl)-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127800
N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3929341
N-(3-fluoro-4-methylphenyl)-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127805
N-cyclohexyl-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127960
ethyl 2-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387389

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 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) is N-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-c2nn(C)cc2-c2nnc(SCC(=O)NCc3ccccc3Cl)n2C)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QCRYQJVYZZKJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6OS/c1-15-8-10-16(11-9-15)21-18(13-29(2)28-21)22-26-27-23(30(22)3)32-14-20(31)25-12-17-6-4-5-7-19(17)24/h4-11,13H,12,14H2,1-3H3,(H,25,31).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 467.00 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 53127836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).