2-[[4-amino-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C21H18F3N7O2S — CID 4906443

IUPAC2-[[4-amino-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4cccc(C(F)(F)F)c4)n3N)[nH]n2)cc1
InChIInChI=1S/C21H18F3N7O2S/c1-33-15-7-5-12(6-8-15)16-10-17(28-27-16)19-29-30-20(31(19)25)34-11-18(32)26-14-4-2-3-13(9-14)21(22,23)24/h2-10H,11,25H2,1H3,(H,26,32)(H,27,28)
InChIKeySDDHPCUOJJTHGD-UHFFFAOYSA-N
MW489.48 g/mol
LogP3.81
Rot. Bonds7

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

2-[[4-amino-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 4906443) has the molecular formula C21H18F3N7O2S and a molecular weight of 489.48 g/mol. Its IUPAC name is 2-[[4-amino-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID4906443
Molecular FormulaC21H18F3N7O2S
Molecular Weight489.48 g/mol
Exact Mass489.12
IUPAC Name2-[[4-amino-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4cccc(C(F)(F)F)c4)n3N)[nH]n2)cc1
InChIInChI=1S/C21H18F3N7O2S/c1-33-15-7-5-12(6-8-15)16-10-17(28-27-16)19-29-30-20(31(19)25)34-11-18(32)26-14-4-2-3-13(9-14)21(22,23)24/h2-10H,11,25H2,1H3,(H,26,32)(H,27,28)
InChIKeySDDHPCUOJJTHGD-UHFFFAOYSA-N
XLogP3.81
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4320054
2-[[4-amino-5-(3-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2034480
2-[[4-amino-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 4974469
2-[[4-amino-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 4974004
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
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2213863
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide
CID 7388018
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-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 988935
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7876426
2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4974264

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 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) is 2-[[4-amino-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is COc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4cccc(C(F)(F)F)c4)n3N)[nH]n2)cc1.
What is the InChIKey of 2-[[4-amino-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is SDDHPCUOJJTHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O2S/c1-33-15-7-5-12(6-8-15)16-10-17(28-27-16)19-29-30-20(31(19)25)34-11-18(32)26-14-4-2-3-13(9-14)21(22,23)24/h2-10H,11,25H2,1H3,(H,26,32)(H,27,28).
What are the key properties of 2-[[4-amino-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[[4-amino-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 489.48 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 4906443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).