N,N,N'-trimethyl-N'-[3-(trifluoromethyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]ethane-1,2-diamine

C8H16F3N5 — CID 144561813

IUPACN,N,N'-trimethyl-N'-[3-(trifluoromethyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]ethane-1,2-diamine
SMILESCN(C)CCN(C)C1=NC(C(F)(F)F)NN1
InChIInChI=1S/C8H16F3N5/c1-15(2)4-5-16(3)7-12-6(13-14-7)8(9,10)11/h6,13H,4-5H2,1-3H3,(H,12,14)
InChIKeyKSPVWQGXEJIWEA-UHFFFAOYSA-N
MW239.24 g/mol
LogP-0.17
Rot. Bonds3

About N,N,N'-trimethyl-N'-[3-(trifluoromethyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]ethane-1,2-diamine

N,N,N'-trimethyl-N'-[3-(trifluoromethyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]ethane-1,2-diamine (PubChem CID 144561813) has the molecular formula C8H16F3N5 and a molecular weight of 239.24 g/mol. Its IUPAC name is N,N,N'-trimethyl-N'-[3-(trifluoromethyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N,N'-trimethyl-N'-[3-(trifluoromethyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]ethane-1,2-diamine
PubChem CID144561813
Molecular FormulaC8H16F3N5
Molecular Weight239.24 g/mol
Exact Mass239.14
IUPAC NameN,N,N'-trimethyl-N'-[3-(trifluoromethyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]ethane-1,2-diamine
SMILESCN(C)CCN(C)C1=NC(C(F)(F)F)NN1
InChIInChI=1S/C8H16F3N5/c1-15(2)4-5-16(3)7-12-6(13-14-7)8(9,10)11/h6,13H,4-5H2,1-3H3,(H,12,14)
InChIKeyKSPVWQGXEJIWEA-UHFFFAOYSA-N
XLogP-0.17
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4,5-dihydro-1H-imidazol-2-yl)-2-(2,2,2-trifluoroethyl)hydrazine
CID 20261900
N-amino-N'-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide
CID 104882205
3-Amino-2-butyl-1-methyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884156
3-Amino-1-ethyl-2-propyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884435
3-Amino-1-methyl-2-propyl-1-(3,3,3-trifluoropropyl)guanidine
CID 104887039
3-Amino-2-butyl-1-(2,2-difluoroethyl)-1-methylguanidine
CID 104888974
3-Amino-1-(2,2-difluoroethyl)-1-methyl-2-propylguanidine
CID 104888977
N-amino-N'-ethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide
CID 113530824

Frequently Asked Questions

What is the IUPAC name of N,N,N'-trimethyl-N'-[3-(trifluoromethyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]ethane-1,2-diamine?
The IUPAC name of N,N,N'-trimethyl-N'-[3-(trifluoromethyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]ethane-1,2-diamine (CID 144561813) is N,N,N'-trimethyl-N'-[3-(trifluoromethyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]ethane-1,2-diamine.
What is the SMILES notation for N,N,N'-trimethyl-N'-[3-(trifluoromethyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]ethane-1,2-diamine?
The canonical SMILES for N,N,N'-trimethyl-N'-[3-(trifluoromethyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]ethane-1,2-diamine is CN(C)CCN(C)C1=NC(C(F)(F)F)NN1.
What is the InChIKey of N,N,N'-trimethyl-N'-[3-(trifluoromethyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]ethane-1,2-diamine?
The InChIKey is KSPVWQGXEJIWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3N5/c1-15(2)4-5-16(3)7-12-6(13-14-7)8(9,10)11/h6,13H,4-5H2,1-3H3,(H,12,14).
What are the key properties of N,N,N'-trimethyl-N'-[3-(trifluoromethyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]ethane-1,2-diamine?
N,N,N'-trimethyl-N'-[3-(trifluoromethyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]ethane-1,2-diamine has a molecular weight of 239.24 g/mol, XLogP of -0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N'-trimethyl-N'-[3-(trifluoromethyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]ethane-1,2-diamine is sourced from PubChem (CID 144561813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).