ethane;1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine

C11H21F3N4S — CID 170770668

IUPACethane;1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine
SMILESCC.NC(CCSCCCC(F)(F)F)c1ncn[nH]1
InChIInChI=1S/C9H15F3N4S.C2H6/c10-9(11,12)3-1-4-17-5-2-7(13)8-14-6-15-16-8;1-2/h6-7H,1-5,13H2,(H,14,15,16);1-2H3
InChIKeyVTZCRZOBJDNDOE-UHFFFAOYSA-N
MW298.38 g/mol
LogP3.30
Rot. Bonds7

About ethane;1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine

ethane;1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine (PubChem CID 170770668) has the molecular formula C11H21F3N4S and a molecular weight of 298.38 g/mol. Its IUPAC name is ethane;1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine.

Molecular Properties

Compound Nameethane;1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine
PubChem CID170770668
Molecular FormulaC11H21F3N4S
Molecular Weight298.38 g/mol
Exact Mass298.14
IUPAC Nameethane;1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine
SMILESCC.NC(CCSCCCC(F)(F)F)c1ncn[nH]1
InChIInChI=1S/C9H15F3N4S.C2H6/c10-9(11,12)3-1-4-17-5-2-7(13)8-14-6-15-16-8;1-2/h6-7H,1-5,13H2,(H,14,15,16);1-2H3
InChIKeyVTZCRZOBJDNDOE-UHFFFAOYSA-N
XLogP3.30
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
2-(1H-1,2,4-triazol-5-yl)-4-(4,4,4-trifluorobutylsulfonimidoyl)butan-1-amine
CID 177218849
4,4,4-trifluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butane-1-sulfonamide
CID 103943299
1-[1-[2-(Trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]ethanamine
CID 105359697
3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]thiomorpholine
CID 105500078
5,5,5-trifluoro-N-propyl-1-(1H-1,2,4-triazol-5-yl)pentan-1-amine
CID 113327069
6,6,6-trifluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]hexan-2-amine
CID 114167988
1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 116615516
diethyl-methyl-[1-(1H-1,2,4-triazol-5-yl)ethyl]-lambda4-sulfane
CID 90927998
N-(1H-1,2,4-triazol-5-ylmethyl)thiolan-3-amine
CID 60978589
3-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-1-amine
CID 60979031

Frequently Asked Questions

What is the IUPAC name of ethane;1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine?
The IUPAC name of ethane;1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine (CID 170770668) is ethane;1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine.
What is the SMILES notation for ethane;1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine?
The canonical SMILES for ethane;1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine is CC.NC(CCSCCCC(F)(F)F)c1ncn[nH]1.
What is the InChIKey of ethane;1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine?
The InChIKey is VTZCRZOBJDNDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4S.C2H6/c10-9(11,12)3-1-4-17-5-2-7(13)8-14-6-15-16-8;1-2/h6-7H,1-5,13H2,(H,14,15,16);1-2H3.
What are the key properties of ethane;1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine?
ethane;1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine has a molecular weight of 298.38 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine is sourced from PubChem (CID 170770668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).