[3,5-bis(trifluoromethyl)phenyl]-(5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)methanone

C15H12F6N4O — CID 143775144

IUPAC[3,5-bis(trifluoromethyl)phenyl]-(5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCn2ncnc2C1
InChIInChI=1S/C15H12F6N4O/c16-14(17,18)10-4-9(5-11(6-10)15(19,20)21)13(26)24-2-1-3-25-12(7-24)22-8-23-25/h4-6,8H,1-3,7H2
InChIKeyUFMWQWCQIGESHB-UHFFFAOYSA-N
MW378.28 g/mol
LogP3.36
Rot. Bonds1

About [3,5-bis(trifluoromethyl)phenyl]-(5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)methanone

[3,5-bis(trifluoromethyl)phenyl]-(5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)methanone (PubChem CID 143775144) has the molecular formula C15H12F6N4O and a molecular weight of 378.28 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-(5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-(5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)methanone
PubChem CID143775144
Molecular FormulaC15H12F6N4O
Molecular Weight378.28 g/mol
Exact Mass378.09
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-(5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCn2ncnc2C1
InChIInChI=1S/C15H12F6N4O/c16-14(17,18)10-4-9(5-11(6-10)15(19,20)21)13(26)24-2-1-3-25-12(7-24)22-8-23-25/h4-6,8H,1-3,7H2
InChIKeyUFMWQWCQIGESHB-UHFFFAOYSA-N
XLogP3.36
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.28
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethanone
CID 154835572
[3,5-bis(trifluoromethyl)phenyl]-(8-phenyl-3,4,5,7-tetrahydro-2H-pyrido[2,3-b][1,5]oxazonin-6-yl)methanone
CID 87300617
azetidin-1-yl-[3-nitro-5-(trifluoromethyl)phenyl]methanone
CID 57431439
[3,5-bis(trifluoromethyl)phenyl]-(4-tert-butylpiperazin-1-yl)methanone
CID 21061583
[3,5-bis(trifluoromethyl)phenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396545
[3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 121130936
N-[[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 55666094
[3-(1-aminoethyl)piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119594442
[3,5-bis(trifluoromethyl)phenyl]-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone
CID 55656561
[3,5-bis(trifluoromethyl)phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 44765726
(4-aminopiperidin-1-yl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 119377027
[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 46592446

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-(5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-(5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)methanone (CID 143775144) is [3,5-bis(trifluoromethyl)phenyl]-(5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-(5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-(5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCn2ncnc2C1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-(5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)methanone?
The InChIKey is UFMWQWCQIGESHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F6N4O/c16-14(17,18)10-4-9(5-11(6-10)15(19,20)21)13(26)24-2-1-3-25-12(7-24)22-8-23-25/h4-6,8H,1-3,7H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-(5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)methanone?
[3,5-bis(trifluoromethyl)phenyl]-(5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)methanone has a molecular weight of 378.28 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-(5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepin-8-yl)methanone is sourced from PubChem (CID 143775144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).