1-[5-(4-tert-butylanilino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone

C21H21F3N4O2 — CID 46262542

IUPAC1-[5-(4-tert-butylanilino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)nc1Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H21F3N4O2/c1-13(29)18-19(25-15-7-5-14(6-8-15)20(2,3)4)27-28(26-18)16-9-11-17(12-10-16)30-21(22,23)24/h5-12H,1-4H3,(H,25,27)
InChIKeyYRWCRMDEWWXQSZ-UHFFFAOYSA-N
MW418.42 g/mol
LogP5.41
Rot. Bonds5

About 1-[5-(4-tert-butylanilino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone

1-[5-(4-tert-butylanilino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone (PubChem CID 46262542) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 1-[5-(4-tert-butylanilino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-tert-butylanilino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone
PubChem CID46262542
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name1-[5-(4-tert-butylanilino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)nc1Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H21F3N4O2/c1-13(29)18-19(25-15-7-5-14(6-8-15)20(2,3)4)27-28(26-18)16-9-11-17(12-10-16)30-21(22,23)24/h5-12H,1-4H3,(H,25,27)
InChIKeyYRWCRMDEWWXQSZ-UHFFFAOYSA-N
XLogP5.41
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.42
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(2,3-dihydro-1H-inden-5-ylamino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone
CID 46262537
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
1-[2-(4-fluorophenyl)-5-[(6-methoxy-3-pyridinyl)amino]triazol-4-yl]ethanone
CID 23606519
4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792
2-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]tetrazole-5-carboxamide
CID 71792227
6-N-(4-methoxyphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 19149157
2-(4-chlorophenoxy)-N-[2-(4-chlorophenyl)benzotriazol-5-yl]-2-methylpropanamide
CID 30308365
5-(trifluoromethoxy)-2-[4-(trifluoromethoxy)phenyl]benzotriazole
CID 171483142
N'-[4-(trifluoromethoxy)phenyl]acetohydrazide;hydrochloride
CID 175311511
2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]benzaldehyde
CID 58008239

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-tert-butylanilino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone?
The IUPAC name of 1-[5-(4-tert-butylanilino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone (CID 46262542) is 1-[5-(4-tert-butylanilino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-(4-tert-butylanilino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone?
The canonical SMILES for 1-[5-(4-tert-butylanilino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone is CC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)nc1Nc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[5-(4-tert-butylanilino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone?
The InChIKey is YRWCRMDEWWXQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-13(29)18-19(25-15-7-5-14(6-8-15)20(2,3)4)27-28(26-18)16-9-11-17(12-10-16)30-21(22,23)24/h5-12H,1-4H3,(H,25,27).
What are the key properties of 1-[5-(4-tert-butylanilino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone?
1-[5-(4-tert-butylanilino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone has a molecular weight of 418.42 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-tert-butylanilino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone is sourced from PubChem (CID 46262542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).