1-(2-methyloxan-4-yl)-4-(3,4,5-trifluorophenyl)triazole

C14H14F3N3O — CID 138555125

IUPAC1-(2-methyloxan-4-yl)-4-(3,4,5-trifluorophenyl)triazole
SMILESCC1CC(n2cc(-c3cc(F)c(F)c(F)c3)nn2)CCO1
InChIInChI=1S/C14H14F3N3O/c1-8-4-10(2-3-21-8)20-7-13(18-19-20)9-5-11(15)14(17)12(16)6-9/h5-8,10H,2-4H2,1H3
InChIKeyXHHVBZCJJWWCHI-UHFFFAOYSA-N
MW297.28 g/mol
LogP3.10
Rot. Bonds2

About 1-(2-methyloxan-4-yl)-4-(3,4,5-trifluorophenyl)triazole

1-(2-methyloxan-4-yl)-4-(3,4,5-trifluorophenyl)triazole (PubChem CID 138555125) has the molecular formula C14H14F3N3O and a molecular weight of 297.28 g/mol. Its IUPAC name is 1-(2-methyloxan-4-yl)-4-(3,4,5-trifluorophenyl)triazole.

Molecular Properties

Compound Name1-(2-methyloxan-4-yl)-4-(3,4,5-trifluorophenyl)triazole
PubChem CID138555125
Molecular FormulaC14H14F3N3O
Molecular Weight297.28 g/mol
Exact Mass297.11
IUPAC Name1-(2-methyloxan-4-yl)-4-(3,4,5-trifluorophenyl)triazole
SMILESCC1CC(n2cc(-c3cc(F)c(F)c(F)c3)nn2)CCO1
InChIInChI=1S/C14H14F3N3O/c1-8-4-10(2-3-21-8)20-7-13(18-19-20)9-5-11(15)14(17)12(16)6-9/h5-8,10H,2-4H2,1H3
InChIKeyXHHVBZCJJWWCHI-UHFFFAOYSA-N
XLogP3.10
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(3,4-difluoro-5-methylphenyl)triazol-1-yl]oxan-2-yl]methanol
CID 142552631
cis-(1R,2S)-2-[4-(3,4,5-trifluorophenyl)triazol-1-yl]cyclohexane-1-carboxylic acid
CID 167982675
1-cyclopropyl-4-(3-fluoro-4-propan-2-ylphenyl)triazole
CID 166088183
1-(2-methoxyoxan-4-yl)-4-naphthalen-2-yltriazole
CID 175787994
1-(3-methylcyclopentyl)-4-phenyltriazole
CID 126836997
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-3-ol
CID 167286005
(2S,4aR,6R,7R,8R,8aR)-7-hydroxy-2-methyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 142552211
1-[(4aR,6S,7R,8R,8aR)-7-deuterio-2,2-dimethylspiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxolane]-8-yl]-4-(3,4,5-trifluorophenyl)triazole
CID 175838195
(2S,4aR,6R,8R,8aR)-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carbonyl chloride
CID 156682896
(1S,5R)-3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
CID 57340861
[(3R,4R,6S)-3,6-diacetyloxy-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 158212195
2-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
CID 172769116

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyloxan-4-yl)-4-(3,4,5-trifluorophenyl)triazole?
The IUPAC name of 1-(2-methyloxan-4-yl)-4-(3,4,5-trifluorophenyl)triazole (CID 138555125) is 1-(2-methyloxan-4-yl)-4-(3,4,5-trifluorophenyl)triazole.
What is the SMILES notation for 1-(2-methyloxan-4-yl)-4-(3,4,5-trifluorophenyl)triazole?
The canonical SMILES for 1-(2-methyloxan-4-yl)-4-(3,4,5-trifluorophenyl)triazole is CC1CC(n2cc(-c3cc(F)c(F)c(F)c3)nn2)CCO1.
What is the InChIKey of 1-(2-methyloxan-4-yl)-4-(3,4,5-trifluorophenyl)triazole?
The InChIKey is XHHVBZCJJWWCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O/c1-8-4-10(2-3-21-8)20-7-13(18-19-20)9-5-11(15)14(17)12(16)6-9/h5-8,10H,2-4H2,1H3.
What are the key properties of 1-(2-methyloxan-4-yl)-4-(3,4,5-trifluorophenyl)triazole?
1-(2-methyloxan-4-yl)-4-(3,4,5-trifluorophenyl)triazole has a molecular weight of 297.28 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyloxan-4-yl)-4-(3,4,5-trifluorophenyl)triazole is sourced from PubChem (CID 138555125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).