ethane;N-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine

C11H21F3N4 — CID 144812761

IUPACethane;N-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
SMILESCC.CCCNCc1nnc(C(F)(F)F)n1CC
InChIInChI=1S/C9H15F3N4.C2H6/c1-3-5-13-6-7-14-15-8(9(10,11)12)16(7)4-2;1-2/h13H,3-6H2,1-2H3;1-2H3
InChIKeyNZWOZFGWRYTMOX-UHFFFAOYSA-N
MW266.31 g/mol
LogP2.84
Rot. Bonds5

About ethane;N-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine

ethane;N-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine (PubChem CID 144812761) has the molecular formula C11H21F3N4 and a molecular weight of 266.31 g/mol. Its IUPAC name is ethane;N-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound Nameethane;N-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
PubChem CID144812761
Molecular FormulaC11H21F3N4
Molecular Weight266.31 g/mol
Exact Mass266.17
IUPAC Nameethane;N-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
SMILESCC.CCCNCc1nnc(C(F)(F)F)n1CC
InChIInChI=1S/C9H15F3N4.C2H6/c1-3-5-13-6-7-14-15-8(9(10,11)12)16(7)4-2;1-2/h13H,3-6H2,1-2H3;1-2H3
InChIKeyNZWOZFGWRYTMOX-UHFFFAOYSA-N
XLogP2.84
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(difluoromethyl)-5H,6H,7H,8H-(1,2,4)triazolo(4,3-a)pyrazine
CID 62587166
3-(2,2,2-trifluoroethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
CID 62588062
(dimethyl-4H-1,2,4-triazol-3-yl)methanamine
CID 43524624
6-methyl-3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
CID 69363923
3-(Trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium
CID 26985278
1-[(5-ethyl-4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperazine
CID 54592592
N-methyl-1-(4-propyl-4H-1,2,4-triazol-3-yl)methanamine
CID 16763505
1-[(4-Methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 86792368
cis-3-(4-ethyl-5-{[methyl(2,2,2-trifluoroethyl)amino]methyl}-4H-1,2,4-triazol-3-yl)cyclobutanamine
CID 91780298
3,3,3-trifluoro-N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]propan-1-amine
CID 129623993
N,1-dipropyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine
CID 11333814
5-Methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 24777182

Frequently Asked Questions

What is the IUPAC name of ethane;N-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine?
The IUPAC name of ethane;N-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine (CID 144812761) is ethane;N-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine.
What is the SMILES notation for ethane;N-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine?
The canonical SMILES for ethane;N-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine is CC.CCCNCc1nnc(C(F)(F)F)n1CC.
What is the InChIKey of ethane;N-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine?
The InChIKey is NZWOZFGWRYTMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4.C2H6/c1-3-5-13-6-7-14-15-8(9(10,11)12)16(7)4-2;1-2/h13H,3-6H2,1-2H3;1-2H3.
What are the key properties of ethane;N-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine?
ethane;N-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine has a molecular weight of 266.31 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 144812761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).