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

C9H14F3N5OS — CID 26930214

IUPAC(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)Sc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C9H14F3N5OS/c1-3-4-14-6(18)5(2)19-8-16-15-7(17(8)13)9(10,11)12/h5H,3-4,13H2,1-2H3,(H,14,18)/t5-/m0/s1
InChIKeyPTCCBDJIGZLQSC-YFKPBYRVSA-N
MW297.31 g/mol
LogP1.02
Rot. Bonds5

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

(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide (PubChem CID 26930214) has the molecular formula C9H14F3N5OS and a molecular weight of 297.31 g/mol. Its IUPAC name is (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
PubChem CID26930214
Molecular FormulaC9H14F3N5OS
Molecular Weight297.31 g/mol
Exact Mass297.09
IUPAC Name(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)Sc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C9H14F3N5OS/c1-3-4-14-6(18)5(2)19-8-16-15-7(17(8)13)9(10,11)12/h5H,3-4,13H2,1-2H3,(H,14,18)/t5-/m0/s1
InChIKeyPTCCBDJIGZLQSC-YFKPBYRVSA-N
XLogP1.02
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
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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Related Compounds

(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 7845406
(2S)-N-(4-acetamidophenyl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7845326
(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide
CID 1286227
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)propanamide
CID 51234406
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide
CID 9273337
(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7448441
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 9273307
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 51712268
(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 7845394
(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 40707237
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)propanamide
CID 78765007
(2R)-2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 9064495

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide?
The IUPAC name of (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide (CID 26930214) is (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide is CCCNC(=O)[C@H](C)Sc1nnc(C(F)(F)F)n1N.
What is the InChIKey of (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide?
The InChIKey is PTCCBDJIGZLQSC-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H14F3N5OS/c1-3-4-14-6(18)5(2)19-8-16-15-7(17(8)13)9(10,11)12/h5H,3-4,13H2,1-2H3,(H,14,18)/t5-/m0/s1.
What are the key properties of (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide?
(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide has a molecular weight of 297.31 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide is sourced from PubChem (CID 26930214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).