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

C6H7F3N6O2S — CID 3911903

IUPAC2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
SMILESNC(=O)NC(=O)CSc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C6H7F3N6O2S/c7-6(8,9)3-13-14-5(15(3)11)18-1-2(16)12-4(10)17/h1,11H2,(H3,10,12,16,17)
InChIKeyLDZVYTUAGWMXBT-UHFFFAOYSA-N
MW284.22 g/mol
LogP-0.70
Rot. Bonds3

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

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide (PubChem CID 3911903) has the molecular formula C6H7F3N6O2S and a molecular weight of 284.22 g/mol. Its IUPAC name is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
PubChem CID3911903
Molecular FormulaC6H7F3N6O2S
Molecular Weight284.22 g/mol
Exact Mass284.03
IUPAC Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
SMILESNC(=O)NC(=O)CSc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C6H7F3N6O2S/c7-6(8,9)3-13-14-5(15(3)11)18-1-2(16)12-4(10)17/h1,11H2,(H3,10,12,16,17)
InChIKeyLDZVYTUAGWMXBT-UHFFFAOYSA-N
XLogP-0.70
TPSA128.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(methylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2533071
N-carbamoyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9551915
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2560954
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 3916259
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
CID 4329895
N-carbamoyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3621242
(2S)-N-carbamoyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2533121
(2R)-N-carbamoyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2533123
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)acetamide
CID 3533848
2-[[4-Amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7018553
(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 7845419
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7845427

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide?
The IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide (CID 3911903) is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide.
What is the SMILES notation for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide?
The canonical SMILES for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide is NC(=O)NC(=O)CSc1nnc(C(F)(F)F)n1N.
What is the InChIKey of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide?
The InChIKey is LDZVYTUAGWMXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N6O2S/c7-6(8,9)3-13-14-5(15(3)11)18-1-2(16)12-4(10)17/h1,11H2,(H3,10,12,16,17).
What are the key properties of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide?
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide has a molecular weight of 284.22 g/mol, XLogP of -0.70, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide is sourced from PubChem (CID 3911903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).