5-[(3S)-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-9H-[1,2,4]triazolo[1,5-d][1,2,4]triazepin-8-amine

C10H11F3N8 — CID 1493023

IUPAC5-[(3S)-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-9H-[1,2,4]triazolo[1,5-d][1,2,4]triazepin-8-amine
SMILESCC1=NN(C2=NN=C(N)Cc3ncnn32)[C@H](C(F)(F)F)C1
InChIInChI=1S/C10H11F3N8/c1-5-2-6(10(11,12)13)20(19-5)9-18-17-7(14)3-8-15-4-16-21(8)9/h4,6H,2-3H2,1H3,(H2,14,17)/t6-/m0/s1
InChIKeyXYXPKVTYVVLULE-LURJTMIESA-N
MW300.25 g/mol
LogP0.32
Rot. Bonds

About 5-[(3S)-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-9H-[1,2,4]triazolo[1,5-d][1,2,4]triazepin-8-amine

5-[(3S)-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-9H-[1,2,4]triazolo[1,5-d][1,2,4]triazepin-8-amine (PubChem CID 1493023) has the molecular formula C10H11F3N8 and a molecular weight of 300.25 g/mol. Its IUPAC name is 5-[(3S)-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-9H-[1,2,4]triazolo[1,5-d][1,2,4]triazepin-8-amine.

Molecular Properties

Compound Name5-[(3S)-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-9H-[1,2,4]triazolo[1,5-d][1,2,4]triazepin-8-amine
PubChem CID1493023
Molecular FormulaC10H11F3N8
Molecular Weight300.25 g/mol
Exact Mass300.11
IUPAC Name5-[(3S)-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-9H-[1,2,4]triazolo[1,5-d][1,2,4]triazepin-8-amine
SMILESCC1=NN(C2=NN=C(N)Cc3ncnn32)[C@H](C(F)(F)F)C1
InChIInChI=1S/C10H11F3N8/c1-5-2-6(10(11,12)13)20(19-5)9-18-17-7(14)3-8-15-4-16-21(8)9/h4,6H,2-3H2,1H3,(H2,14,17)/t6-/m0/s1
InChIKeyXYXPKVTYVVLULE-LURJTMIESA-N
XLogP0.32
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-9H-[1,2,4]triazolo[1,5-d][1,2,4]triazepin-8-amine?
The IUPAC name of 5-[(3S)-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-9H-[1,2,4]triazolo[1,5-d][1,2,4]triazepin-8-amine (CID 1493023) is 5-[(3S)-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-9H-[1,2,4]triazolo[1,5-d][1,2,4]triazepin-8-amine.
What is the SMILES notation for 5-[(3S)-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-9H-[1,2,4]triazolo[1,5-d][1,2,4]triazepin-8-amine?
The canonical SMILES for 5-[(3S)-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-9H-[1,2,4]triazolo[1,5-d][1,2,4]triazepin-8-amine is CC1=NN(C2=NN=C(N)Cc3ncnn32)[C@H](C(F)(F)F)C1.
What is the InChIKey of 5-[(3S)-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-9H-[1,2,4]triazolo[1,5-d][1,2,4]triazepin-8-amine?
The InChIKey is XYXPKVTYVVLULE-LURJTMIESA-N. The full InChI is InChI=1S/C10H11F3N8/c1-5-2-6(10(11,12)13)20(19-5)9-18-17-7(14)3-8-15-4-16-21(8)9/h4,6H,2-3H2,1H3,(H2,14,17)/t6-/m0/s1.
What are the key properties of 5-[(3S)-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-9H-[1,2,4]triazolo[1,5-d][1,2,4]triazepin-8-amine?
5-[(3S)-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-9H-[1,2,4]triazolo[1,5-d][1,2,4]triazepin-8-amine has a molecular weight of 300.25 g/mol, XLogP of 0.32, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-9H-[1,2,4]triazolo[1,5-d][1,2,4]triazepin-8-amine is sourced from PubChem (CID 1493023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).