[4-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanol

C13H14F3N3O — CID 115396597

IUPAC[4-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanol
SMILESCCn1c(CO)nnc1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3N3O/c1-2-19-11(17-18-12(19)8-20)7-9-3-5-10(6-4-9)13(14,15)16/h3-6,20H,2,7-8H2,1H3
InChIKeyKLQHNNYYUPAITJ-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.40
Rot. Bonds4

About [4-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanol

[4-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanol (PubChem CID 115396597) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is [4-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanol
PubChem CID115396597
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name[4-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanol
SMILESCCn1c(CO)nnc1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3N3O/c1-2-19-11(17-18-12(19)8-20)7-9-3-5-10(6-4-9)13(14,15)16/h3-6,20H,2,7-8H2,1H3
InChIKeyKLQHNNYYUPAITJ-UHFFFAOYSA-N
XLogP2.40
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine
CID 115944151
[4-propyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine
CID 115944194
[5-[(4-methylphenyl)methyl]-4-propyl-1,2,4-triazol-3-yl]methanol
CID 113301704
[4-ethyl-5-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]methanol
CID 113301649
N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 91790584
1-tert-butyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 20719271
6-chloro-3-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 117139653
[4-ethyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol
CID 115396743
3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 3812547
3-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-amine
CID 117144561
CID 59526767
CID 59526767
2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazole
CID 163697697

Frequently Asked Questions

What is the IUPAC name of [4-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanol (CID 115396597) is [4-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanol is CCn1c(CO)nnc1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanol?
The InChIKey is KLQHNNYYUPAITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-2-19-11(17-18-12(19)8-20)7-9-3-5-10(6-4-9)13(14,15)16/h3-6,20H,2,7-8H2,1H3.
What are the key properties of [4-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanol?
[4-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanol has a molecular weight of 285.27 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 115396597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).