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

C10H16F3N5OS — CID 51234401

IUPAC2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylpropanamide
SMILESCC(Sc1nnc(C(F)(F)F)n1N)C(=O)NC(C)(C)C
InChIInChI=1S/C10H16F3N5OS/c1-5(6(19)15-9(2,3)4)20-8-17-16-7(18(8)14)10(11,12)13/h5H,14H2,1-4H3,(H,15,19)
InChIKeyPTBRSUQMMIJYFA-UHFFFAOYSA-N
MW311.33 g/mol
LogP1.41
Rot. Bonds3

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

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylpropanamide (PubChem CID 51234401) has the molecular formula C10H16F3N5OS and a molecular weight of 311.33 g/mol. Its IUPAC name is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylpropanamide
PubChem CID51234401
Molecular FormulaC10H16F3N5OS
Molecular Weight311.33 g/mol
Exact Mass311.10
IUPAC Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylpropanamide
SMILESCC(Sc1nnc(C(F)(F)F)n1N)C(=O)NC(C)(C)C
InChIInChI=1S/C10H16F3N5OS/c1-5(6(19)15-9(2,3)4)20-8-17-16-7(18(8)14)10(11,12)13/h5H,14H2,1-4H3,(H,15,19)
InChIKeyPTBRSUQMMIJYFA-UHFFFAOYSA-N
XLogP1.41
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylpropanamide?
The IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylpropanamide (CID 51234401) is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylpropanamide?
The canonical SMILES for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylpropanamide is CC(Sc1nnc(C(F)(F)F)n1N)C(=O)NC(C)(C)C.
What is the InChIKey of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylpropanamide?
The InChIKey is PTBRSUQMMIJYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N5OS/c1-5(6(19)15-9(2,3)4)20-8-17-16-7(18(8)14)10(11,12)13/h5H,14H2,1-4H3,(H,15,19).
What are the key properties of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylpropanamide?
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylpropanamide has a molecular weight of 311.33 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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-tert-butylpropanamide is sourced from PubChem (CID 51234401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).