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

C7H9F3N6O2S — CID 47135634

IUPAC3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
SMILESNC(=O)NC(=O)CCSc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C7H9F3N6O2S/c8-7(9,10)4-14-15-6(16(4)12)19-2-1-3(17)13-5(11)18/h1-2,12H2,(H3,11,13,17,18)
InChIKeyGJGFTKIUTHIKGY-UHFFFAOYSA-N
MW298.25 g/mol
LogP-0.31
Rot. Bonds4

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

3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide (PubChem CID 47135634) has the molecular formula C7H9F3N6O2S and a molecular weight of 298.25 g/mol. Its IUPAC name is 3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide.

Molecular Properties

Compound Name3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
PubChem CID47135634
Molecular FormulaC7H9F3N6O2S
Molecular Weight298.25 g/mol
Exact Mass298.05
IUPAC Name3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
SMILESNC(=O)NC(=O)CCSc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C7H9F3N6O2S/c8-7(9,10)4-14-15-6(16(4)12)19-2-1-3(17)13-5(11)18/h1-2,12H2,(H3,11,13,17,18)
InChIKeyGJGFTKIUTHIKGY-UHFFFAOYSA-N
XLogP-0.31
TPSA128.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
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

N-carbamoyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9551915
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
(2R)-N-carbamoyl-3-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 2554989
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7845427
2-[[4-Amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7845512
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)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
CID 7845202
(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 3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide?
The IUPAC name of 3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide (CID 47135634) is 3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide.
What is the SMILES notation for 3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide?
The canonical SMILES for 3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide is NC(=O)NC(=O)CCSc1nnc(C(F)(F)F)n1N.
What is the InChIKey of 3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide?
The InChIKey is GJGFTKIUTHIKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N6O2S/c8-7(9,10)4-14-15-6(16(4)12)19-2-1-3(17)13-5(11)18/h1-2,12H2,(H3,11,13,17,18).
What are the key properties of 3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide?
3-[[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, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide is sourced from PubChem (CID 47135634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).