2-(8-amino-9H-[1,2,4]triazolo[1,5-d][1,2,4]triazepin-5-yl)-5-(4-bromophenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol

C15H12BrF3N8O — CID 4670541

IUPAC2-(8-amino-9H-[1,2,4]triazolo[1,5-d][1,2,4]triazepin-5-yl)-5-(4-bromophenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
SMILESNC1=NN=C(N2N=C(c3ccc(Br)cc3)CC2(O)C(F)(F)F)n2ncnc2C1
InChIInChI=1S/C15H12BrF3N8O/c16-9-3-1-8(2-4-9)10-6-14(28,15(17,18)19)27(25-10)13-24-23-11(20)5-12-21-7-22-26(12)13/h1-4,7,28H,5-6H2,(H2,20,23)
InChIKeyYLJPFCULEJZYEL-UHFFFAOYSA-N
MW457.21 g/mol
LogP1.43
Rot. Bonds1

About 2-(8-amino-9H-[1,2,4]triazolo[1,5-d][1,2,4]triazepin-5-yl)-5-(4-bromophenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol

2-(8-amino-9H-[1,2,4]triazolo[1,5-d][1,2,4]triazepin-5-yl)-5-(4-bromophenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol (PubChem CID 4670541) has the molecular formula C15H12BrF3N8O and a molecular weight of 457.21 g/mol. Its IUPAC name is 2-(8-amino-9H-[1,2,4]triazolo[1,5-d][1,2,4]triazepin-5-yl)-5-(4-bromophenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol.

Molecular Properties

Compound Name2-(8-amino-9H-[1,2,4]triazolo[1,5-d][1,2,4]triazepin-5-yl)-5-(4-bromophenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
PubChem CID4670541
Molecular FormulaC15H12BrF3N8O
Molecular Weight457.21 g/mol
Exact Mass456.03
IUPAC Name2-(8-amino-9H-[1,2,4]triazolo[1,5-d][1,2,4]triazepin-5-yl)-5-(4-bromophenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
SMILESNC1=NN=C(N2N=C(c3ccc(Br)cc3)CC2(O)C(F)(F)F)n2ncnc2C1
InChIInChI=1S/C15H12BrF3N8O/c16-9-3-1-8(2-4-9)10-6-14(28,15(17,18)19)27(25-10)13-24-23-11(20)5-12-21-7-22-26(12)13/h1-4,7,28H,5-6H2,(H2,20,23)
InChIKeyYLJPFCULEJZYEL-UHFFFAOYSA-N
XLogP1.43
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.21
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-(8-amino-9H-[1,2,4]triazolo[1,5-d][1,2,4]triazepin-5-yl)-5-(4-bromophenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(8-amino-9H-[1,2,4]triazolo[1,5-d][1,2,4]triazepin-5-yl)-5-(4-bromophenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol?
The IUPAC name of 2-(8-amino-9H-[1,2,4]triazolo[1,5-d][1,2,4]triazepin-5-yl)-5-(4-bromophenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol (CID 4670541) is 2-(8-amino-9H-[1,2,4]triazolo[1,5-d][1,2,4]triazepin-5-yl)-5-(4-bromophenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol.
What is the SMILES notation for 2-(8-amino-9H-[1,2,4]triazolo[1,5-d][1,2,4]triazepin-5-yl)-5-(4-bromophenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol?
The canonical SMILES for 2-(8-amino-9H-[1,2,4]triazolo[1,5-d][1,2,4]triazepin-5-yl)-5-(4-bromophenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol is NC1=NN=C(N2N=C(c3ccc(Br)cc3)CC2(O)C(F)(F)F)n2ncnc2C1.
What is the InChIKey of 2-(8-amino-9H-[1,2,4]triazolo[1,5-d][1,2,4]triazepin-5-yl)-5-(4-bromophenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol?
The InChIKey is YLJPFCULEJZYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3N8O/c16-9-3-1-8(2-4-9)10-6-14(28,15(17,18)19)27(25-10)13-24-23-11(20)5-12-21-7-22-26(12)13/h1-4,7,28H,5-6H2,(H2,20,23).
What are the key properties of 2-(8-amino-9H-[1,2,4]triazolo[1,5-d][1,2,4]triazepin-5-yl)-5-(4-bromophenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol?
2-(8-amino-9H-[1,2,4]triazolo[1,5-d][1,2,4]triazepin-5-yl)-5-(4-bromophenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol has a molecular weight of 457.21 g/mol, XLogP of 1.43, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-amino-9H-[1,2,4]triazolo[1,5-d][1,2,4]triazepin-5-yl)-5-(4-bromophenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol is sourced from PubChem (CID 4670541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).