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

C9H14F3N5OS — CID 18276951

IUPAC2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)Sc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C9H14F3N5OS/c1-4(2)14-6(18)5(3)19-8-16-15-7(17(8)13)9(10,11)12/h4-5H,13H2,1-3H3,(H,14,18)
InChIKeyCFTXFPYMLSEDKA-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.02
Rot. Bonds4

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

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide (PubChem CID 18276951) has the molecular formula C9H14F3N5OS and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
PubChem CID18276951
Molecular FormulaC9H14F3N5OS
Molecular Weight297.31 g/mol
Exact Mass297.09
IUPAC Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)Sc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C9H14F3N5OS/c1-4(2)14-6(18)5(3)19-8-16-15-7(17(8)13)9(10,11)12/h4-5H,13H2,1-3H3,(H,14,18)
InChIKeyCFTXFPYMLSEDKA-UHFFFAOYSA-N
XLogP1.02
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.02
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-propan-2-ylpropanamide?
The IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide (CID 18276951) is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide is CC(C)NC(=O)C(C)Sc1nnc(C(F)(F)F)n1N.
What is the InChIKey of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide?
The InChIKey is CFTXFPYMLSEDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N5OS/c1-4(2)14-6(18)5(3)19-8-16-15-7(17(8)13)9(10,11)12/h4-5H,13H2,1-3H3,(H,14,18).
What are the key properties of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide?
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide has a molecular weight of 297.31 g/mol, XLogP of 1.02, 4 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-propan-2-ylpropanamide is sourced from PubChem (CID 18276951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).