N-[(3S)-3-amino-3-(1H-1,2,4-triazol-5-yl)propylidene]-4,4,4-trifluorobutane-1-sulfonamide

C9H14F3N5O2S — CID 176903826

IUPACN-[(3S)-3-amino-3-(1H-1,2,4-triazol-5-yl)propylidene]-4,4,4-trifluorobutane-1-sulfonamide
SMILESN[C@@H](CC=NS(=O)(=O)CCCC(F)(F)F)c1ncn[nH]1
InChIInChI=1S/C9H14F3N5O2S/c10-9(11,12)3-1-5-20(18,19)16-4-2-7(13)8-14-6-15-17-8/h4,6-7H,1-3,5,13H2,(H,14,15,17)/t7-/m0/s1
InChIKeyITESNIKIQNJLBR-ZETCQYMHSA-N
MW313.31 g/mol
LogP0.94
Rot. Bonds7

About N-[(3S)-3-amino-3-(1H-1,2,4-triazol-5-yl)propylidene]-4,4,4-trifluorobutane-1-sulfonamide

N-[(3S)-3-amino-3-(1H-1,2,4-triazol-5-yl)propylidene]-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 176903826) has the molecular formula C9H14F3N5O2S and a molecular weight of 313.31 g/mol. Its IUPAC name is N-[(3S)-3-amino-3-(1H-1,2,4-triazol-5-yl)propylidene]-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-3-amino-3-(1H-1,2,4-triazol-5-yl)propylidene]-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID176903826
Molecular FormulaC9H14F3N5O2S
Molecular Weight313.31 g/mol
Exact Mass313.08
IUPAC NameN-[(3S)-3-amino-3-(1H-1,2,4-triazol-5-yl)propylidene]-4,4,4-trifluorobutane-1-sulfonamide
SMILESN[C@@H](CC=NS(=O)(=O)CCCC(F)(F)F)c1ncn[nH]1
InChIInChI=1S/C9H14F3N5O2S/c10-9(11,12)3-1-5-20(18,19)16-4-2-7(13)8-14-6-15-17-8/h4,6-7H,1-3,5,13H2,(H,14,15,17)/t7-/m0/s1
InChIKeyITESNIKIQNJLBR-ZETCQYMHSA-N
XLogP0.94
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(3S)-3-amino-3-(1H-1,2,4-triazol-5-yl)propylidene]-4,4,4-trifluorobutane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine
CID 170770639
(1S)-1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfonimidoyl)propan-1-amine
CID 174246184
1,1-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
CID 60981989
1,1,1-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
CID 60982098
1,1-difluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
CID 64519568
1,1,1-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide
CID 64529871
1,1,1-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide
CID 64529907
1,1-difluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide
CID 64530110
1,1-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide
CID 64531869
4,4,4-trifluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]butane-1-sulfonamide
CID 83059414
4,4,4-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide
CID 83059570
4,4,4-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butane-1-sulfonamide
CID 83059718

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-amino-3-(1H-1,2,4-triazol-5-yl)propylidene]-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-[(3S)-3-amino-3-(1H-1,2,4-triazol-5-yl)propylidene]-4,4,4-trifluorobutane-1-sulfonamide (CID 176903826) is N-[(3S)-3-amino-3-(1H-1,2,4-triazol-5-yl)propylidene]-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-[(3S)-3-amino-3-(1H-1,2,4-triazol-5-yl)propylidene]-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-[(3S)-3-amino-3-(1H-1,2,4-triazol-5-yl)propylidene]-4,4,4-trifluorobutane-1-sulfonamide is N[C@@H](CC=NS(=O)(=O)CCCC(F)(F)F)c1ncn[nH]1.
What is the InChIKey of N-[(3S)-3-amino-3-(1H-1,2,4-triazol-5-yl)propylidene]-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is ITESNIKIQNJLBR-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14F3N5O2S/c10-9(11,12)3-1-5-20(18,19)16-4-2-7(13)8-14-6-15-17-8/h4,6-7H,1-3,5,13H2,(H,14,15,17)/t7-/m0/s1.
What are the key properties of N-[(3S)-3-amino-3-(1H-1,2,4-triazol-5-yl)propylidene]-4,4,4-trifluorobutane-1-sulfonamide?
N-[(3S)-3-amino-3-(1H-1,2,4-triazol-5-yl)propylidene]-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 313.31 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-amino-3-(1H-1,2,4-triazol-5-yl)propylidene]-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 176903826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).