2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide

C20H17F2N7OS — CID 4906358

IUPAC2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
SMILESCc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccc(F)c(F)c4)n3N)[nH]n2)cc1
InChIInChI=1S/C20H17F2N7OS/c1-11-2-4-12(5-3-11)16-9-17(26-25-16)19-27-28-20(29(19)23)31-10-18(30)24-13-6-7-14(21)15(22)8-13/h2-9H,10,23H2,1H3,(H,24,30)(H,25,26)
InChIKeyYTNYLLAXHCMEAU-UHFFFAOYSA-N
MW441.47 g/mol
LogP3.37
Rot. Bonds6

About 2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide

2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide (PubChem CID 4906358) has the molecular formula C20H17F2N7OS and a molecular weight of 441.47 g/mol. Its IUPAC name is 2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
PubChem CID4906358
Molecular FormulaC20H17F2N7OS
Molecular Weight441.47 g/mol
Exact Mass441.12
IUPAC Name2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
SMILESCc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccc(F)c(F)c4)n3N)[nH]n2)cc1
InChIInChI=1S/C20H17F2N7OS/c1-11-2-4-12(5-3-11)16-9-17(26-25-16)19-27-28-20(29(19)23)31-10-18(30)24-13-6-7-14(21)15(22)8-13/h2-9H,10,23H2,1H3,(H,24,30)(H,25,26)
InChIKeyYTNYLLAXHCMEAU-UHFFFAOYSA-N
XLogP3.37
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[[2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4974090
2-[[4-amino-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 4899806
ethyl 4-[[2-[[4-amino-5-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4905894
N-(4-acetamidophenyl)-2-[[4-amino-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4905203
2-[[4-amino-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide
CID 4909725
2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 4908359
2-[[4-amino-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4906443
2-[[4-amino-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 4909548
2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 4901861
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 3899141
3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
CID 4870805
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 3692040

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide (CID 4906358) is 2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide is Cc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccc(F)c(F)c4)n3N)[nH]n2)cc1.
What is the InChIKey of 2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide?
The InChIKey is YTNYLLAXHCMEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N7OS/c1-11-2-4-12(5-3-11)16-9-17(26-25-16)19-27-28-20(29(19)23)31-10-18(30)24-13-6-7-14(21)15(22)8-13/h2-9H,10,23H2,1H3,(H,24,30)(H,25,26).
What are the key properties of 2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide?
2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide has a molecular weight of 441.47 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide is sourced from PubChem (CID 4906358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).