ethane;N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]hydroxylamine

C17H17F3N4O — CID 144985108

IUPACethane;N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]hydroxylamine
SMILESCC.ONc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C15H11F3N4O.C2H6/c16-15(17,18)11-3-7-13(8-4-11)22-9-19-14(20-22)10-1-5-12(21-23)6-2-10;1-2/h1-9,21,23H;1-2H3
InChIKeyJATONNFRIHUHLD-UHFFFAOYSA-N
MW350.34 g/mol
LogP4.78
Rot. Bonds3

About ethane;N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]hydroxylamine

ethane;N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]hydroxylamine (PubChem CID 144985108) has the molecular formula C17H17F3N4O and a molecular weight of 350.34 g/mol. Its IUPAC name is ethane;N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]hydroxylamine.

Molecular Properties

Compound Nameethane;N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]hydroxylamine
PubChem CID144985108
Molecular FormulaC17H17F3N4O
Molecular Weight350.34 g/mol
Exact Mass350.14
IUPAC Nameethane;N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]hydroxylamine
SMILESCC.ONc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C15H11F3N4O.C2H6/c16-15(17,18)11-3-7-13(8-4-11)22-9-19-14(20-22)10-1-5-12(21-23)6-2-10;1-2/h1-9,21,23H;1-2H3
InChIKeyJATONNFRIHUHLD-UHFFFAOYSA-N
XLogP4.78
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 118614458
4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline
CID 89373120
3-(4-methylphenyl)-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazole
CID 86633385
2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline
CID 155581293
3-[4-(2-azidoethenyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 150257665
4-(4-methylphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 118590168
4-(4-methylphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 118590131
1-(2-hydroxy-1-phenylethyl)-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea
CID 118590129
2-propan-2-yl-N-[(Z)-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]aniline
CID 157465478
3-(2-methoxyphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
CID 118677318
[2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 175722591
3-methyl-5-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridin-2-amine
CID 155581353

Frequently Asked Questions

What is the IUPAC name of ethane;N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]hydroxylamine?
The IUPAC name of ethane;N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]hydroxylamine (CID 144985108) is ethane;N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]hydroxylamine.
What is the SMILES notation for ethane;N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]hydroxylamine?
The canonical SMILES for ethane;N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]hydroxylamine is CC.ONc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of ethane;N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]hydroxylamine?
The InChIKey is JATONNFRIHUHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O.C2H6/c16-15(17,18)11-3-7-13(8-4-11)22-9-19-14(20-22)10-1-5-12(21-23)6-2-10;1-2/h1-9,21,23H;1-2H3.
What are the key properties of ethane;N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]hydroxylamine?
ethane;N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]hydroxylamine has a molecular weight of 350.34 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]hydroxylamine is sourced from PubChem (CID 144985108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).