N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-pyrazol-1-ylbenzamide

C24H25ClN6OS — CID 26400669

IUPACN-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-pyrazol-1-ylbenzamide
SMILESCC(C)Cn1c(CNC(=O)c2ccccc2-n2cccn2)nnc1SCc1ccccc1Cl
InChIInChI=1S/C24H25ClN6OS/c1-17(2)15-30-22(28-29-24(30)33-16-18-8-3-5-10-20(18)25)14-26-23(32)19-9-4-6-11-21(19)31-13-7-12-27-31/h3-13,17H,14-16H2,1-2H3,(H,26,32)
InChIKeyOOFJAWBDGWVLCV-UHFFFAOYSA-N
MW481.03 g/mol
LogP5.00
Rot. Bonds9

About N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-pyrazol-1-ylbenzamide

N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-pyrazol-1-ylbenzamide (PubChem CID 26400669) has the molecular formula C24H25ClN6OS and a molecular weight of 481.03 g/mol. Its IUPAC name is N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-pyrazol-1-ylbenzamide
PubChem CID26400669
Molecular FormulaC24H25ClN6OS
Molecular Weight481.03 g/mol
Exact Mass480.15
IUPAC NameN-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-pyrazol-1-ylbenzamide
SMILESCC(C)Cn1c(CNC(=O)c2ccccc2-n2cccn2)nnc1SCc1ccccc1Cl
InChIInChI=1S/C24H25ClN6OS/c1-17(2)15-30-22(28-29-24(30)33-16-18-8-3-5-10-20(18)25)14-26-23(32)19-9-4-6-11-21(19)31-13-7-12-27-31/h3-13,17H,14-16H2,1-2H3,(H,26,32)
InChIKeyOOFJAWBDGWVLCV-UHFFFAOYSA-N
XLogP5.00
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.03
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 42433300
N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 45239061
N-[[4-benzyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide
CID 42432352
4-(4-fluorophenyl)-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-oxobutanamide
CID 26352186
N-(2-methyl-3-pyrazol-1-ylpropyl)-2-pyrazol-1-ylbenzamide
CID 86824371
4-fluoro-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 26400126
2-chloro-N-[[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126358534
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 42372658
3-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 27624090
N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 126350251
2-chloro-N-[[4-ethyl-5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 3918580
9-methyl-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]carbazole-3-carboxamide
CID 42277225

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-pyrazol-1-ylbenzamide?
The IUPAC name of N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-pyrazol-1-ylbenzamide (CID 26400669) is N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-pyrazol-1-ylbenzamide?
The canonical SMILES for N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-pyrazol-1-ylbenzamide is CC(C)Cn1c(CNC(=O)c2ccccc2-n2cccn2)nnc1SCc1ccccc1Cl.
What is the InChIKey of N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-pyrazol-1-ylbenzamide?
The InChIKey is OOFJAWBDGWVLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6OS/c1-17(2)15-30-22(28-29-24(30)33-16-18-8-3-5-10-20(18)25)14-26-23(32)19-9-4-6-11-21(19)31-13-7-12-27-31/h3-13,17H,14-16H2,1-2H3,(H,26,32).
What are the key properties of N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-pyrazol-1-ylbenzamide?
N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-pyrazol-1-ylbenzamide has a molecular weight of 481.03 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-pyrazol-1-ylbenzamide is sourced from PubChem (CID 26400669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).