2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide

C13H11F5N6O2S — CID 34397807

IUPAC2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide
SMILESNn1c(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2)nnc1C(F)(F)F
InChIInChI=1S/C13H11F5N6O2S/c14-7-2-1-6(3-8(7)15)21-9(25)4-20-10(26)5-27-12-23-22-11(24(12)19)13(16,17)18/h1-3H,4-5,19H2,(H,20,26)(H,21,25)
InChIKeyUPPWXKPOCYKKQG-UHFFFAOYSA-N
MW410.33 g/mol
LogP1.14
Rot. Bonds6

About 2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide

2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide (PubChem CID 34397807) has the molecular formula C13H11F5N6O2S and a molecular weight of 410.33 g/mol. Its IUPAC name is 2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide
PubChem CID34397807
Molecular FormulaC13H11F5N6O2S
Molecular Weight410.33 g/mol
Exact Mass410.06
IUPAC Name2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide
SMILESNn1c(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2)nnc1C(F)(F)F
InChIInChI=1S/C13H11F5N6O2S/c14-7-2-1-6(3-8(7)15)21-9(25)4-20-10(26)5-27-12-23-22-11(24(12)19)13(16,17)18/h1-3H,4-5,19H2,(H,20,26)(H,21,25)
InChIKeyUPPWXKPOCYKKQG-UHFFFAOYSA-N
XLogP1.14
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide
CID 34585110
2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2-bromophenyl)acetamide
CID 55397991
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 7845565
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methylphenyl)acetamide
CID 7845335
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide
CID 5184525
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 7845600
N-(3,4-difluorophenyl)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]acetamide
CID 26560428
N-(3,4-difluorophenyl)-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]acetamide
CID 27772603
2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(3,4-difluorophenyl)acetamide
CID 27045873
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 7605212
2-[[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide
CID 34772626
2-[[2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide
CID 34504902

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide?
The IUPAC name of 2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide (CID 34397807) is 2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide.
What is the SMILES notation for 2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide?
The canonical SMILES for 2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide is Nn1c(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2)nnc1C(F)(F)F.
What is the InChIKey of 2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide?
The InChIKey is UPPWXKPOCYKKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F5N6O2S/c14-7-2-1-6(3-8(7)15)21-9(25)4-20-10(26)5-27-12-23-22-11(24(12)19)13(16,17)18/h1-3H,4-5,19H2,(H,20,26)(H,21,25).
What are the key properties of 2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide?
2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide has a molecular weight of 410.33 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide is sourced from PubChem (CID 34397807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).