(1S)-1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfonimidoyl)propan-1-amine

C9H16F3N5OS — CID 174246184

IUPAC(1S)-1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfonimidoyl)propan-1-amine
SMILES[H]N=S(=O)(CCCC(F)(F)F)CC[C@H](N)c1ncn[nH]1
InChIInChI=1S/C9H16F3N5OS/c10-9(11,12)3-1-4-19(14,18)5-2-7(13)8-15-6-16-17-8/h6-7,14H,1-5,13H2,(H,15,16,17)/t7-,19?/m0/s1
InChIKeyGSLFJMYJTODCGD-AYRDOATGSA-N
MW299.32 g/mol
LogP1.58
Rot. Bonds7

About (1S)-1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfonimidoyl)propan-1-amine

(1S)-1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfonimidoyl)propan-1-amine (PubChem CID 174246184) has the molecular formula C9H16F3N5OS and a molecular weight of 299.32 g/mol. Its IUPAC name is (1S)-1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfonimidoyl)propan-1-amine.

Molecular Properties

Compound Name(1S)-1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfonimidoyl)propan-1-amine
PubChem CID174246184
Molecular FormulaC9H16F3N5OS
Molecular Weight299.32 g/mol
Exact Mass299.10
IUPAC Name(1S)-1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfonimidoyl)propan-1-amine
SMILES[H]N=S(=O)(CCCC(F)(F)F)CC[C@H](N)c1ncn[nH]1
InChIInChI=1S/C9H16F3N5OS/c10-9(11,12)3-1-4-19(14,18)5-2-7(13)8-15-6-16-17-8/h6-7,14H,1-5,13H2,(H,15,16,17)/t7-,19?/m0/s1
InChIKeyGSLFJMYJTODCGD-AYRDOATGSA-N
XLogP1.58
TPSA108.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfonimidoyl)propan-1-amine?
The IUPAC name of (1S)-1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfonimidoyl)propan-1-amine (CID 174246184) is (1S)-1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfonimidoyl)propan-1-amine.
What is the SMILES notation for (1S)-1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfonimidoyl)propan-1-amine?
The canonical SMILES for (1S)-1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfonimidoyl)propan-1-amine is [H]N=S(=O)(CCCC(F)(F)F)CC[C@H](N)c1ncn[nH]1.
What is the InChIKey of (1S)-1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfonimidoyl)propan-1-amine?
The InChIKey is GSLFJMYJTODCGD-AYRDOATGSA-N. The full InChI is InChI=1S/C9H16F3N5OS/c10-9(11,12)3-1-4-19(14,18)5-2-7(13)8-15-6-16-17-8/h6-7,14H,1-5,13H2,(H,15,16,17)/t7-,19?/m0/s1.
What are the key properties of (1S)-1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfonimidoyl)propan-1-amine?
(1S)-1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfonimidoyl)propan-1-amine has a molecular weight of 299.32 g/mol, XLogP of 1.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfonimidoyl)propan-1-amine is sourced from PubChem (CID 174246184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).