ethane;molecular hydrogen;3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine

C8H17F3N4 — CID 156801772

IUPACethane;molecular hydrogen;3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine
SMILESCC.NCC(Cn1cncn1)C(F)(F)F.[H][H]
InChIInChI=1S/C6H9F3N4.C2H6.H2/c7-6(8,9)5(1-10)2-13-4-11-3-12-13;1-2;/h3-5H,1-2,10H2;1-2H3;1H
InChIKeyNWMHUYOKTOUMQL-UHFFFAOYSA-N
MW226.25 g/mol
LogP1.69
Rot. Bonds3

About ethane;molecular hydrogen;3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine

ethane;molecular hydrogen;3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine (PubChem CID 156801772) has the molecular formula C8H17F3N4 and a molecular weight of 226.25 g/mol. Its IUPAC name is ethane;molecular hydrogen;3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine.

Molecular Properties

Compound Nameethane;molecular hydrogen;3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine
PubChem CID156801772
Molecular FormulaC8H17F3N4
Molecular Weight226.25 g/mol
Exact Mass226.14
IUPAC Nameethane;molecular hydrogen;3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine
SMILESCC.NCC(Cn1cncn1)C(F)(F)F.[H][H]
InChIInChI=1S/C6H9F3N4.C2H6.H2/c7-6(8,9)5(1-10)2-13-4-11-3-12-13;1-2;/h3-5H,1-2,10H2;1-2H3;1H
InChIKeyNWMHUYOKTOUMQL-UHFFFAOYSA-N
XLogP1.69
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1H-1,2,4-Triazole-1-propanamine
CID 4379682
3,3,3-trifluoro-N-methyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine
CID 156563568
3,3,3-trifluoro-N-propyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine
CID 156563625
1-[2-(Trifluoromethyl)butyl]-1,2,4-triazole
CID 156563998
N-butan-2-yl-3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine;molecular hydrogen
CID 156801813
4,4,4-Trifluoro-3-(1,2,4-triazol-1-yl)butan-1-amine
CID 43753195
4,4,4-Trifluoro-3-(1,2,4-triazol-1-yl)butan-2-amine
CID 61648364
2-Fluoro-3-(1,2,4-triazol-1-yl)propan-1-amine
CID 84648940
2-Fluoro-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-amine
CID 84650762
2,2-Difluoro-3-(1H-1,2,4-triazol-1-yl)propan-1-amine
CID 84651324
3,3,3-Trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine
CID 103366502
3,3,3-Trifluoro-2-(1,2,4-triazol-1-ylmethyl)propanethioamide
CID 103368881

Frequently Asked Questions

What is the IUPAC name of ethane;molecular hydrogen;3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine?
The IUPAC name of ethane;molecular hydrogen;3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine (CID 156801772) is ethane;molecular hydrogen;3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine.
What is the SMILES notation for ethane;molecular hydrogen;3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine?
The canonical SMILES for ethane;molecular hydrogen;3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine is CC.NCC(Cn1cncn1)C(F)(F)F.[H][H].
What is the InChIKey of ethane;molecular hydrogen;3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine?
The InChIKey is NWMHUYOKTOUMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N4.C2H6.H2/c7-6(8,9)5(1-10)2-13-4-11-3-12-13;1-2;/h3-5H,1-2,10H2;1-2H3;1H.
What are the key properties of ethane;molecular hydrogen;3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine?
ethane;molecular hydrogen;3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine has a molecular weight of 226.25 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;molecular hydrogen;3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine is sourced from PubChem (CID 156801772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).