N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide

C22H27FN6OS — CID 26357403

IUPACN-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide
SMILESCc1ccn(CC(=O)NCc2nnc(SCC3CCCCC3)n2-c2ccc(F)cc2)n1
InChIInChI=1S/C22H27FN6OS/c1-16-11-12-28(27-16)14-21(30)24-13-20-25-26-22(31-15-17-5-3-2-4-6-17)29(20)19-9-7-18(23)8-10-19/h7-12,17H,2-6,13-15H2,1H3,(H,24,30)
InChIKeyGYLRRDZSOOCJRL-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.90
Rot. Bonds8

About N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide

N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide (PubChem CID 26357403) has the molecular formula C22H27FN6OS and a molecular weight of 442.56 g/mol. Its IUPAC name is N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide
PubChem CID26357403
Molecular FormulaC22H27FN6OS
Molecular Weight442.56 g/mol
Exact Mass442.20
IUPAC NameN-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide
SMILESCc1ccn(CC(=O)NCc2nnc(SCC3CCCCC3)n2-c2ccc(F)cc2)n1
InChIInChI=1S/C22H27FN6OS/c1-16-11-12-28(27-16)14-21(30)24-13-20-25-26-22(31-15-17-5-3-2-4-6-17)29(20)19-9-7-18(23)8-10-19/h7-12,17H,2-6,13-15H2,1H3,(H,24,30)
InChIKeyGYLRRDZSOOCJRL-UHFFFAOYSA-N
XLogP3.90
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 42430885
N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 45176196
N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-(5-methylpyrazol-1-yl)acetamide
CID 26362534
(2S)-2-cyclopentyl-N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 125171519
N-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide
CID 42172160
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbutanamide
CID 4026905
2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 1170273
N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide
CID 42332517
2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 16515610
3-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea
CID 5181441
2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 7256920
2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 650362

Frequently Asked Questions

What is the IUPAC name of N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide?
The IUPAC name of N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide (CID 26357403) is N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide.
What is the SMILES notation for N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide?
The canonical SMILES for N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide is Cc1ccn(CC(=O)NCc2nnc(SCC3CCCCC3)n2-c2ccc(F)cc2)n1.
What is the InChIKey of N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide?
The InChIKey is GYLRRDZSOOCJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6OS/c1-16-11-12-28(27-16)14-21(30)24-13-20-25-26-22(31-15-17-5-3-2-4-6-17)29(20)19-9-7-18(23)8-10-19/h7-12,17H,2-6,13-15H2,1H3,(H,24,30).
What are the key properties of N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide?
N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide has a molecular weight of 442.56 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide is sourced from PubChem (CID 26357403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).