[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone

C20H17F3N4O3 — CID 91629937

IUPAC[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1cccc(OC(F)(F)F)c1)N1CC(n2cc(COc3ccccc3)nn2)C1
InChIInChI=1S/C20H17F3N4O3/c21-20(22,23)30-18-8-4-5-14(9-18)19(28)26-11-16(12-26)27-10-15(24-25-27)13-29-17-6-2-1-3-7-17/h1-10,16H,11-13H2
InChIKeyPDXVCGBVEMVNHX-UHFFFAOYSA-N
MW418.38 g/mol
LogP3.45
Rot. Bonds6

About [3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone

[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone (PubChem CID 91629937) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is [3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
PubChem CID91629937
Molecular FormulaC20H17F3N4O3
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC Name[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1cccc(OC(F)(F)F)c1)N1CC(n2cc(COc3ccccc3)nn2)C1
InChIInChI=1S/C20H17F3N4O3/c21-20(22,23)30-18-8-4-5-14(9-18)19(28)26-11-16(12-26)27-10-15(24-25-27)13-29-17-6-2-1-3-7-17/h1-10,16H,11-13H2
InChIKeyPDXVCGBVEMVNHX-UHFFFAOYSA-N
XLogP3.45
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]benzamide
CID 44218488
1-[4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]pyridin-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622468
1-[4-[2-oxo-4-[(2-phenylacetyl)amino]pyridin-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622563
4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methoxy]-N,N-dimethylbenzamide;hydrochloride
CID 155555837
Xanthine oxidase-IN-5
CID 163322244
5-Fluoro-2-[[1-[(2-methoxyphenyl)methyl]triazol-4-yl]methoxy]benzaldehyde
CID 168286552
1-[2-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]pyridin-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622294
1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]pyridin-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622521
1-[1-(2-Bromobenzoyl)azetidin-3-YL]-4-[(4-fluorophenoxy)methyl]-1H-1,2,3-triazole
CID 87052282
(E)-3-[4-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 137633083
(E)-3-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 137655664
(E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-(3-fluoro-4-methylpiperazin-1-yl)prop-2-en-1-one
CID 155544748

Frequently Asked Questions

What is the IUPAC name of [3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone (CID 91629937) is [3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone is O=C(c1cccc(OC(F)(F)F)c1)N1CC(n2cc(COc3ccccc3)nn2)C1.
What is the InChIKey of [3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone?
The InChIKey is PDXVCGBVEMVNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c21-20(22,23)30-18-8-4-5-14(9-18)19(28)26-11-16(12-26)27-10-15(24-25-27)13-29-17-6-2-1-3-7-17/h1-10,16H,11-13H2.
What are the key properties of [3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone?
[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone has a molecular weight of 418.38 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 91629937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).