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

C14H13F3N4O2 — CID 46262553

IUPAC1-[5-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)nc1NC1CC1
InChIInChI=1S/C14H13F3N4O2/c1-8(22)12-13(18-9-2-3-9)20-21(19-12)10-4-6-11(7-5-10)23-14(15,16)17/h4-7,9H,2-3H2,1H3,(H,18,20)
InChIKeyDOWCIMJFEAISFH-UHFFFAOYSA-N
MW326.28 g/mol
LogP2.94
Rot. Bonds5

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

1-[5-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone (PubChem CID 46262553) has the molecular formula C14H13F3N4O2 and a molecular weight of 326.28 g/mol. Its IUPAC name is 1-[5-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone
PubChem CID46262553
Molecular FormulaC14H13F3N4O2
Molecular Weight326.28 g/mol
Exact Mass326.10
IUPAC Name1-[5-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)nc1NC1CC1
InChIInChI=1S/C14H13F3N4O2/c1-8(22)12-13(18-9-2-3-9)20-21(19-12)10-4-6-11(7-5-10)23-14(15,16)17/h4-7,9H,2-3H2,1H3,(H,18,20)
InChIKeyDOWCIMJFEAISFH-UHFFFAOYSA-N
XLogP2.94
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone
CID 92678488
1-[5-(4-tert-butylanilino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone
CID 46262542
1-[5-(2,3-dihydro-1H-inden-5-ylamino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone
CID 46262537
1-[5-(2-piperidin-1-ylanilino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone
CID 46262675
N-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]acetamide
CID 60583825
5-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2H-triazole-4-carboxylic acid
CID 155250183
N-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]imidazol-2-amine
CID 106557401
N-(3-methoxypropyl)-2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carboxamide
CID 71791626
1-[5-(cyclopropylamino)-1-(4-methoxyphenyl)triazol-4-yl]ethanone
CID 126469978
1-[4-(4-acetylphenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]urea
CID 59053948
5-(trifluoromethoxy)-2-[4-(trifluoromethoxy)phenyl]benzotriazole
CID 171483142
N-(4-propan-2-ylcyclohexyl)-4-(trifluoromethoxy)aniline
CID 63422574

Frequently Asked Questions

What is the IUPAC name of 1-[5-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone?
The IUPAC name of 1-[5-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone (CID 46262553) is 1-[5-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone?
The canonical SMILES for 1-[5-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone is CC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)nc1NC1CC1.
What is the InChIKey of 1-[5-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone?
The InChIKey is DOWCIMJFEAISFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O2/c1-8(22)12-13(18-9-2-3-9)20-21(19-12)10-4-6-11(7-5-10)23-14(15,16)17/h4-7,9H,2-3H2,1H3,(H,18,20).
What are the key properties of 1-[5-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone?
1-[5-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone has a molecular weight of 326.28 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone is sourced from PubChem (CID 46262553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).