1-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]ethanone

C20H16F3N3O2 — CID 165065499

IUPAC1-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(-n2cncn2)c(C(F)(F)F)c1)C1COc2ccccc2C1
InChIInChI=1S/C20H16F3N3O2/c21-20(22,23)16-7-13(5-6-17(16)26-12-24-11-25-26)8-18(27)15-9-14-3-1-2-4-19(14)28-10-15/h1-7,11-12,15H,8-10H2
InChIKeyRWRLLGLMFPMGPX-UHFFFAOYSA-N
MW387.36 g/mol
LogP3.65
Rot. Bonds4

About 1-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]ethanone

1-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 165065499) has the molecular formula C20H16F3N3O2 and a molecular weight of 387.36 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]ethanone
PubChem CID165065499
Molecular FormulaC20H16F3N3O2
Molecular Weight387.36 g/mol
Exact Mass387.12
IUPAC Name1-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(-n2cncn2)c(C(F)(F)F)c1)C1COc2ccccc2C1
InChIInChI=1S/C20H16F3N3O2/c21-20(22,23)16-7-13(5-6-17(16)26-12-24-11-25-26)8-18(27)15-9-14-3-1-2-4-19(14)28-10-15/h1-7,11-12,15H,8-10H2
InChIKeyRWRLLGLMFPMGPX-UHFFFAOYSA-N
XLogP3.65
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dihydro-2H-chromen-3-yl)-2-(3,4-dimethylphenyl)ethanone
CID 65408168
2-(5-bromo-3-pyridinyl)-1-(3,4-dihydro-2H-chromen-3-yl)ethanone
CID 104799040
1-(3,4-dihydro-2H-chromen-3-yl)-2-[3-methyl-4-(1,3-oxazol-5-yl)phenyl]ethanone
CID 165108124
1-(3,4-dihydro-2H-chromen-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 65407021
4-hydroxy-N-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 126785668
2-(2-amino-3-pyridinyl)-1-(3,4-dihydro-2H-chromen-3-yl)ethanone
CID 65407017
3,4-dihydro-2H-chromene-3-carboxylic acid
CID 162072408
N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-(1,2,4-triazol-1-yl)benzamide
CID 72845601
[3-(trifluoromethyl)phenyl]methyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 55441675
(4-benzylpiperazin-1-yl)-(3,4-dihydro-2H-chromen-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 154885137
(3S)-3,4-dihydro-2H-chromene-3-carboxamide
CID 51885464
(3R)-N-[4-(1,3-oxazol-5-yl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 175866896

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]ethanone (CID 165065499) is 1-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]ethanone is O=C(Cc1ccc(-n2cncn2)c(C(F)(F)F)c1)C1COc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is RWRLLGLMFPMGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2/c21-20(22,23)16-7-13(5-6-17(16)26-12-24-11-25-26)8-18(27)15-9-14-3-1-2-4-19(14)28-10-15/h1-7,11-12,15H,8-10H2.
What are the key properties of 1-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]ethanone?
1-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 387.36 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 165065499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).