3-[[5-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C13H13F3N4O — CID 137201188

IUPAC3-[[5-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CCCc3c2cccc3C(F)(F)F)[nH]1
InChIInChI=1S/C13H13F3N4O/c14-13(15,16)9-4-1-5-10-8(9)3-2-6-20(10)7-11-17-12(21)19-18-11/h1,4-5H,2-3,6-7H2,(H2,17,18,19,21)
InChIKeyIJSDODPAMFVEAO-UHFFFAOYSA-N
MW298.27 g/mol
LogP2.07
Rot. Bonds2

About 3-[[5-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[5-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137201188) has the molecular formula C13H13F3N4O and a molecular weight of 298.27 g/mol. Its IUPAC name is 3-[[5-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[5-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137201188
Molecular FormulaC13H13F3N4O
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name3-[[5-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CCCc3c2cccc3C(F)(F)F)[nH]1
InChIInChI=1S/C13H13F3N4O/c14-13(15,16)9-4-1-5-10-8(9)3-2-6-20(10)7-11-17-12(21)19-18-11/h1,4-5H,2-3,6-7H2,(H2,17,18,19,21)
InChIKeyIJSDODPAMFVEAO-UHFFFAOYSA-N
XLogP2.07
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[5-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

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Related Compounds

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CID 86791202
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CID 154799391
2-ethoxy-1-[4-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
CID 84600007
1-[2-[(2R)-oxolan-2-yl]ethylsulfonyl]-4-(trifluoromethyl)-2,3-dihydroindole
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(2R)-1-methoxy-3-[4-(trifluoromethyl)-2,3-dihydroindol-1-yl]propan-2-ol
CID 86815269
1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3,4-dihydro-2H-quinoline
CID 75398516
1-(trifluoromethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 169495028
1-(1-methylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)-2,3-dihydroindole
CID 139003217
1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 60838604
(1,5-dimethyltriazol-4-yl)-[5-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 132971214
1-(pyrimidin-2-ylmethyl)-3,4-dihydro-2H-quinolin-5-amine
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4-(trifluoromethyl)-2,3-dihydro-1H-indene
CID 126626843

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[5-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137201188) is 3-[[5-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[5-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[5-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CN2CCCc3c2cccc3C(F)(F)F)[nH]1.
What is the InChIKey of 3-[[5-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is IJSDODPAMFVEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O/c14-13(15,16)9-4-1-5-10-8(9)3-2-6-20(10)7-11-17-12(21)19-18-11/h1,4-5H,2-3,6-7H2,(H2,17,18,19,21).
What are the key properties of 3-[[5-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[5-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 298.27 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137201188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).