(3S)-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 1493547

IUPAC(3S)-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
SMILESNC1=NN=C(N2N=C(c3ccc(Br)cc3)C[C@]2(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)/t14-/m0/s1
InChIKeyYLJPFCULEJZYEL-AWEZNQCLSA-N
MW457.21 g/mol
LogP1.43
Rot. Bonds1

About (3S)-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

(3S)-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 1493547) has the molecular formula C15H12BrF3N8O and a molecular weight of 457.21 g/mol. Its IUPAC name is (3S)-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 Name(3S)-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 CID1493547
Molecular FormulaC15H12BrF3N8O
Molecular Weight457.21 g/mol
Exact Mass456.03
IUPAC Name(3S)-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
SMILESNC1=NN=C(N2N=C(c3ccc(Br)cc3)C[C@]2(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)/t14-/m0/s1
InChIKeyYLJPFCULEJZYEL-AWEZNQCLSA-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 (3S)-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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Related Compounds

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
2-(8-amino-9H-[1,2,4]triazolo[4,3-d][1,2,4]triazepin-5-yl)-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 3362392
3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde
CID 3951734
5-(4-bromophenyl)-2-(7-chloroquinolin-4-yl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 11583640
2-(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-5-(4-chlorophenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 4191097
(3R)-5-(4-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 40792990
5-(4-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 4873398
[(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone
CID 92651944
tert-butyl 2-[(5R)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate
CID 39347799
(3R)-2-(2-amino-6-methylpyrimidin-4-yl)-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 7243090
3-(4-bromophenyl)-5-hydroxy-5-(trichloromethyl)-4H-pyrazole-1-carbothioamide
CID 15422052
1-[(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone
CID 1321949

Frequently Asked Questions

What is the IUPAC name of (3S)-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 (3S)-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 1493547) is (3S)-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 (3S)-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 (3S)-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)C[C@]2(O)C(F)(F)F)n2ncnc2C1.
What is the InChIKey of (3S)-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-AWEZNQCLSA-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)/t14-/m0/s1.
What are the key properties of (3S)-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?
(3S)-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 (3S)-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 1493547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).