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

C14H13F2N7OS — CID 4905194

IUPAC2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
SMILESCc1cc(-c2nnc(SCC(=O)Nc3ccc(F)cc3F)n2N)n[nH]1
InChIInChI=1S/C14H13F2N7OS/c1-7-4-11(20-19-7)13-21-22-14(23(13)17)25-6-12(24)18-10-3-2-8(15)5-9(10)16/h2-5H,6,17H2,1H3,(H,18,24)(H,19,20)
InChIKeyLFOLOCGBSNVQAO-UHFFFAOYSA-N
MW365.37 g/mol
LogP1.70
Rot. Bonds5

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

2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide (PubChem CID 4905194) has the molecular formula C14H13F2N7OS and a molecular weight of 365.37 g/mol. Its IUPAC name is 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
PubChem CID4905194
Molecular FormulaC14H13F2N7OS
Molecular Weight365.37 g/mol
Exact Mass365.09
IUPAC Name2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
SMILESCc1cc(-c2nnc(SCC(=O)Nc3ccc(F)cc3F)n2N)n[nH]1
InChIInChI=1S/C14H13F2N7OS/c1-7-4-11(20-19-7)13-21-22-14(23(13)17)25-6-12(24)18-10-3-2-8(15)5-9(10)16/h2-5H,6,17H2,1H3,(H,18,24)(H,19,20)
InChIKeyLFOLOCGBSNVQAO-UHFFFAOYSA-N
XLogP1.70
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide (CID 4905194) is 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide is Cc1cc(-c2nnc(SCC(=O)Nc3ccc(F)cc3F)n2N)n[nH]1.
What is the InChIKey of 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide?
The InChIKey is LFOLOCGBSNVQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N7OS/c1-7-4-11(20-19-7)13-21-22-14(23(13)17)25-6-12(24)18-10-3-2-8(15)5-9(10)16/h2-5H,6,17H2,1H3,(H,18,24)(H,19,20).
What are the key properties of 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide?
2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide has a molecular weight of 365.37 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide is sourced from PubChem (CID 4905194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).