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

C9H12F3N5OS — CID 7845455

IUPAC(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
SMILESC[C@@H](Sc1nnc(C(F)(F)F)n1N)C(=O)NC1CC1
InChIInChI=1S/C9H12F3N5OS/c1-4(6(18)14-5-2-3-5)19-8-16-15-7(17(8)13)9(10,11)12/h4-5H,2-3,13H2,1H3,(H,14,18)/t4-/m1/s1
InChIKeyBAYCRPMYEYAZFF-SCSAIBSYSA-N
MW295.29 g/mol
LogP0.77
Rot. Bonds4

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

(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide (PubChem CID 7845455) has the molecular formula C9H12F3N5OS and a molecular weight of 295.29 g/mol. Its IUPAC name is (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
PubChem CID7845455
Molecular FormulaC9H12F3N5OS
Molecular Weight295.29 g/mol
Exact Mass295.07
IUPAC Name(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
SMILESC[C@@H](Sc1nnc(C(F)(F)F)n1N)C(=O)NC1CC1
InChIInChI=1S/C9H12F3N5OS/c1-4(6(18)14-5-2-3-5)19-8-16-15-7(17(8)13)9(10,11)12/h4-5H,2-3,13H2,1H3,(H,14,18)/t4-/m1/s1
InChIKeyBAYCRPMYEYAZFF-SCSAIBSYSA-N
XLogP0.77
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide?
The IUPAC name of (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide (CID 7845455) is (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide.
What is the SMILES notation for (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide?
The canonical SMILES for (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide is C[C@@H](Sc1nnc(C(F)(F)F)n1N)C(=O)NC1CC1.
What is the InChIKey of (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide?
The InChIKey is BAYCRPMYEYAZFF-SCSAIBSYSA-N. The full InChI is InChI=1S/C9H12F3N5OS/c1-4(6(18)14-5-2-3-5)19-8-16-15-7(17(8)13)9(10,11)12/h4-5H,2-3,13H2,1H3,(H,14,18)/t4-/m1/s1.
What are the key properties of (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide?
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide has a molecular weight of 295.29 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide is sourced from PubChem (CID 7845455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).