1-[5-(2,3-dihydro-1H-inden-5-ylamino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone

C20H17F3N4O2 — CID 46262537

IUPAC1-[5-(2,3-dihydro-1H-inden-5-ylamino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)nc1Nc1ccc2c(c1)CCC2
InChIInChI=1S/C20H17F3N4O2/c1-12(28)18-19(24-15-6-5-13-3-2-4-14(13)11-15)26-27(25-18)16-7-9-17(10-8-16)29-20(21,22)23/h5-11H,2-4H2,1H3,(H,24,26)
InChIKeyNWFBVBGYNVSOJI-UHFFFAOYSA-N
MW402.38 g/mol
LogP4.60
Rot. Bonds5

About 1-[5-(2,3-dihydro-1H-inden-5-ylamino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone

1-[5-(2,3-dihydro-1H-inden-5-ylamino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone (PubChem CID 46262537) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is 1-[5-(2,3-dihydro-1H-inden-5-ylamino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2,3-dihydro-1H-inden-5-ylamino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone
PubChem CID46262537
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Name1-[5-(2,3-dihydro-1H-inden-5-ylamino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)nc1Nc1ccc2c(c1)CCC2
InChIInChI=1S/C20H17F3N4O2/c1-12(28)18-19(24-15-6-5-13-3-2-4-14(13)11-15)26-27(25-18)16-7-9-17(10-8-16)29-20(21,22)23/h5-11H,2-4H2,1H3,(H,24,26)
InChIKeyNWFBVBGYNVSOJI-UHFFFAOYSA-N
XLogP4.60
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(4-tert-butylanilino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone
CID 46262542
1-[5-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone
CID 46262553
1-[5-(2-piperidin-1-ylanilino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone
CID 46262675
1-[5-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone
CID 92678488
2-[(4R)-4-(2,3-dihydro-1H-inden-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 92786660
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010507
1-[2-amino-5-(2,3-dihydro-1H-inden-5-ylamino)phenyl]ethanone
CID 104612277
6-methyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinoline-1-carboxamide
CID 170101789
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 29318949
5-(trifluoromethoxy)-2-[4-(trifluoromethoxy)phenyl]benzotriazole
CID 171483142
1-(4-fluorophenyl)-N-methyl-N-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 25492258
5-chloro-4-N-[2-dimethylphosphanyl-4-(trifluoromethoxy)phenyl]-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine
CID 166872279

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,3-dihydro-1H-inden-5-ylamino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone?
The IUPAC name of 1-[5-(2,3-dihydro-1H-inden-5-ylamino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone (CID 46262537) is 1-[5-(2,3-dihydro-1H-inden-5-ylamino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-(2,3-dihydro-1H-inden-5-ylamino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone?
The canonical SMILES for 1-[5-(2,3-dihydro-1H-inden-5-ylamino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone is CC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)nc1Nc1ccc2c(c1)CCC2.
What is the InChIKey of 1-[5-(2,3-dihydro-1H-inden-5-ylamino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone?
The InChIKey is NWFBVBGYNVSOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c1-12(28)18-19(24-15-6-5-13-3-2-4-14(13)11-15)26-27(25-18)16-7-9-17(10-8-16)29-20(21,22)23/h5-11H,2-4H2,1H3,(H,24,26).
What are the key properties of 1-[5-(2,3-dihydro-1H-inden-5-ylamino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone?
1-[5-(2,3-dihydro-1H-inden-5-ylamino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone has a molecular weight of 402.38 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,3-dihydro-1H-inden-5-ylamino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone is sourced from PubChem (CID 46262537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).