[1-ethyl-5-(2,3,4-trifluorophenyl)triazol-4-yl]methanamine

C11H11F3N4 — CID 82207516

IUPAC[1-ethyl-5-(2,3,4-trifluorophenyl)triazol-4-yl]methanamine
SMILESCCn1nnc(CN)c1-c1ccc(F)c(F)c1F
InChIInChI=1S/C11H11F3N4/c1-2-18-11(8(5-15)16-17-18)6-3-4-7(12)10(14)9(6)13/h3-4H,2,5,15H2,1H3
InChIKeyMXDLGOGHFFYDEP-UHFFFAOYSA-N
MW256.23 g/mol
LogP1.84
Rot. Bonds3

About [1-ethyl-5-(2,3,4-trifluorophenyl)triazol-4-yl]methanamine

[1-ethyl-5-(2,3,4-trifluorophenyl)triazol-4-yl]methanamine (PubChem CID 82207516) has the molecular formula C11H11F3N4 and a molecular weight of 256.23 g/mol. Its IUPAC name is [1-ethyl-5-(2,3,4-trifluorophenyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-ethyl-5-(2,3,4-trifluorophenyl)triazol-4-yl]methanamine
PubChem CID82207516
Molecular FormulaC11H11F3N4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Name[1-ethyl-5-(2,3,4-trifluorophenyl)triazol-4-yl]methanamine
SMILESCCn1nnc(CN)c1-c1ccc(F)c(F)c1F
InChIInChI=1S/C11H11F3N4/c1-2-18-11(8(5-15)16-17-18)6-3-4-7(12)10(14)9(6)13/h3-4H,2,5,15H2,1H3
InChIKeyMXDLGOGHFFYDEP-UHFFFAOYSA-N
XLogP1.84
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-(aminomethyl)-5-(2,3,4-trifluorophenyl)triazol-1-yl]propan-1-ol
CID 82211666
[5-(2-chlorophenyl)-1-ethyltriazol-4-yl]methanamine
CID 82207486
[1-ethyl-5-(4-methylphenyl)triazol-4-yl]methanamine
CID 82207457
[1-butyl-5-(2-fluorophenyl)triazol-4-yl]methanamine
CID 82205505
[5-(2-fluorophenyl)-1-(3-methylbutyl)triazol-4-yl]methanamine
CID 82208417
[5-(2-fluorophenyl)-1-(2-methylprop-2-enyl)triazol-4-yl]methanamine
CID 82210868
[5-(2-fluorophenyl)-1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 82203281
[5-[(E)-2-(4-chlorophenyl)ethenyl]-1-ethyltriazol-4-yl]methanamine
CID 82207512
2-[5-(2,3,4-trifluorophenyl)tetrazol-1-yl]ethanamine
CID 107935487
[5-(3,4-difluorophenyl)-1-methyltriazol-4-yl]methanamine
CID 82207937
(5-benzyl-1-ethyltriazol-4-yl)methanamine
CID 82207476
(5-cyclopropyl-1-ethyltriazol-4-yl)methanamine
CID 82207448

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-5-(2,3,4-trifluorophenyl)triazol-4-yl]methanamine?
The IUPAC name of [1-ethyl-5-(2,3,4-trifluorophenyl)triazol-4-yl]methanamine (CID 82207516) is [1-ethyl-5-(2,3,4-trifluorophenyl)triazol-4-yl]methanamine.
What is the SMILES notation for [1-ethyl-5-(2,3,4-trifluorophenyl)triazol-4-yl]methanamine?
The canonical SMILES for [1-ethyl-5-(2,3,4-trifluorophenyl)triazol-4-yl]methanamine is CCn1nnc(CN)c1-c1ccc(F)c(F)c1F.
What is the InChIKey of [1-ethyl-5-(2,3,4-trifluorophenyl)triazol-4-yl]methanamine?
The InChIKey is MXDLGOGHFFYDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4/c1-2-18-11(8(5-15)16-17-18)6-3-4-7(12)10(14)9(6)13/h3-4H,2,5,15H2,1H3.
What are the key properties of [1-ethyl-5-(2,3,4-trifluorophenyl)triazol-4-yl]methanamine?
[1-ethyl-5-(2,3,4-trifluorophenyl)triazol-4-yl]methanamine has a molecular weight of 256.23 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-5-(2,3,4-trifluorophenyl)triazol-4-yl]methanamine is sourced from PubChem (CID 82207516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).