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

C7H9F3N6O2S — CID 7845419

IUPAC(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
SMILESC[C@H](Sc1nnc(C(F)(F)F)n1N)C(=O)NC(N)=O
InChIInChI=1S/C7H9F3N6O2S/c1-2(3(17)13-5(11)18)19-6-15-14-4(16(6)12)7(8,9)10/h2H,12H2,1H3,(H3,11,13,17,18)/t2-/m0/s1
InChIKeyPSYKQZCWAKUNLK-REOHCLBHSA-N
MW298.25 g/mol
LogP-0.31
Rot. Bonds3

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

(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide (PubChem CID 7845419) has the molecular formula C7H9F3N6O2S and a molecular weight of 298.25 g/mol. Its IUPAC name is (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
PubChem CID7845419
Molecular FormulaC7H9F3N6O2S
Molecular Weight298.25 g/mol
Exact Mass298.05
IUPAC Name(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
SMILESC[C@H](Sc1nnc(C(F)(F)F)n1N)C(=O)NC(N)=O
InChIInChI=1S/C7H9F3N6O2S/c1-2(3(17)13-5(11)18)19-6-15-14-4(16(6)12)7(8,9)10/h2H,12H2,1H3,(H3,11,13,17,18)/t2-/m0/s1
InChIKeyPSYKQZCWAKUNLK-REOHCLBHSA-N
XLogP-0.31
TPSA128.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(tert-butylcarbamoyl)acetamide
CID 2603786
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-3-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 4876728
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2418475
N-carbamoyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3621242
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
CID 3911903
(2R)-N-carbamoyl-3-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 2554989
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide?
The IUPAC name of (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide (CID 7845419) is (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide.
What is the SMILES notation for (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide?
The canonical SMILES for (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide is C[C@H](Sc1nnc(C(F)(F)F)n1N)C(=O)NC(N)=O.
What is the InChIKey of (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide?
The InChIKey is PSYKQZCWAKUNLK-REOHCLBHSA-N. The full InChI is InChI=1S/C7H9F3N6O2S/c1-2(3(17)13-5(11)18)19-6-15-14-4(16(6)12)7(8,9)10/h2H,12H2,1H3,(H3,11,13,17,18)/t2-/m0/s1.
What are the key properties of (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide?
(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide has a molecular weight of 298.25 g/mol, XLogP of -0.31, 3 rotatable bonds, 3 hydrogen bond donors, and 7 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-carbamoylpropanamide is sourced from PubChem (CID 7845419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).