[1-(4-ethoxyphenyl)-5-(trifluoromethyl)triazol-4-yl]methanamine

C12H13F3N4O — CID 82196045

IUPAC[1-(4-ethoxyphenyl)-5-(trifluoromethyl)triazol-4-yl]methanamine
SMILESCCOc1ccc(-n2nnc(CN)c2C(F)(F)F)cc1
InChIInChI=1S/C12H13F3N4O/c1-2-20-9-5-3-8(4-6-9)19-11(12(13,14)15)10(7-16)17-18-19/h3-6H,2,7,16H2,1H3
InChIKeyQPGDGNBLERPQBI-UHFFFAOYSA-N
MW286.26 g/mol
LogP2.14
Rot. Bonds4

About [1-(4-ethoxyphenyl)-5-(trifluoromethyl)triazol-4-yl]methanamine

[1-(4-ethoxyphenyl)-5-(trifluoromethyl)triazol-4-yl]methanamine (PubChem CID 82196045) has the molecular formula C12H13F3N4O and a molecular weight of 286.26 g/mol. Its IUPAC name is [1-(4-ethoxyphenyl)-5-(trifluoromethyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-(4-ethoxyphenyl)-5-(trifluoromethyl)triazol-4-yl]methanamine
PubChem CID82196045
Molecular FormulaC12H13F3N4O
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name[1-(4-ethoxyphenyl)-5-(trifluoromethyl)triazol-4-yl]methanamine
SMILESCCOc1ccc(-n2nnc(CN)c2C(F)(F)F)cc1
InChIInChI=1S/C12H13F3N4O/c1-2-20-9-5-3-8(4-6-9)19-11(12(13,14)15)10(7-16)17-18-19/h3-6H,2,7,16H2,1H3
InChIKeyQPGDGNBLERPQBI-UHFFFAOYSA-N
XLogP2.14
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-ethoxyphenyl)-5-propan-2-yltriazol-4-yl]methanamine
CID 82196030
[5-cyclopropyl-1-(4-ethoxyphenyl)triazol-4-yl]methanamine
CID 82196033
[1-(4-ethoxyphenyl)tetrazol-5-yl]methanamine;hydrochloride
CID 119106406
5-tert-butyl-1-(4-ethoxyphenyl)triazole-4-carbonitrile
CID 82195986
(5-tert-butyl-1-phenyltriazol-4-yl)methanamine
CID 82200264
[5-methyl-1-[4-(2-methylpropoxy)phenyl]triazol-4-yl]methanamine
CID 82199923
3-(aminomethyl)-1-(4-ethoxyphenyl)-6-methylpyridazin-4-one
CID 82420041
3-(2,2-dimethylpropyl)-1-(4-ethoxyphenyl)-4-iodopyrazol-5-amine
CID 107958439
[5-cyclopropyl-1-(4-ethoxyphenyl)pyrazol-4-yl]methanamine
CID 107958644
5-chloro-1-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazole
CID 114020821
1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 27655572
[5-ethyl-1-(4-phenoxyphenyl)triazol-4-yl]methanamine
CID 82198492

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethoxyphenyl)-5-(trifluoromethyl)triazol-4-yl]methanamine?
The IUPAC name of [1-(4-ethoxyphenyl)-5-(trifluoromethyl)triazol-4-yl]methanamine (CID 82196045) is [1-(4-ethoxyphenyl)-5-(trifluoromethyl)triazol-4-yl]methanamine.
What is the SMILES notation for [1-(4-ethoxyphenyl)-5-(trifluoromethyl)triazol-4-yl]methanamine?
The canonical SMILES for [1-(4-ethoxyphenyl)-5-(trifluoromethyl)triazol-4-yl]methanamine is CCOc1ccc(-n2nnc(CN)c2C(F)(F)F)cc1.
What is the InChIKey of [1-(4-ethoxyphenyl)-5-(trifluoromethyl)triazol-4-yl]methanamine?
The InChIKey is QPGDGNBLERPQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O/c1-2-20-9-5-3-8(4-6-9)19-11(12(13,14)15)10(7-16)17-18-19/h3-6H,2,7,16H2,1H3.
What are the key properties of [1-(4-ethoxyphenyl)-5-(trifluoromethyl)triazol-4-yl]methanamine?
[1-(4-ethoxyphenyl)-5-(trifluoromethyl)triazol-4-yl]methanamine has a molecular weight of 286.26 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethoxyphenyl)-5-(trifluoromethyl)triazol-4-yl]methanamine is sourced from PubChem (CID 82196045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).