2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]ethanimidamide

C12H17F3N6 — CID 65495023

IUPAC2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]ethanimidamide
SMILES[H]/N=C(\N)CC1(CN2CCn3c(nnc3C(F)(F)F)C2)CC1
InChIInChI=1S/C12H17F3N6/c13-12(14,15)10-19-18-9-6-20(3-4-21(9)10)7-11(1-2-11)5-8(16)17/h1-7H2,(H3,16,17)
InChIKeyQDIHOUFHYXJUMJ-UHFFFAOYSA-N
MW302.30 g/mol
LogP1.22
Rot. Bonds4

About 2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]ethanimidamide

2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]ethanimidamide (PubChem CID 65495023) has the molecular formula C12H17F3N6 and a molecular weight of 302.30 g/mol. Its IUPAC name is 2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]ethanimidamide.

Molecular Properties

Compound Name2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]ethanimidamide
PubChem CID65495023
Molecular FormulaC12H17F3N6
Molecular Weight302.30 g/mol
Exact Mass302.15
IUPAC Name2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]ethanimidamide
SMILES[H]/N=C(\N)CC1(CN2CCn3c(nnc3C(F)(F)F)C2)CC1
InChIInChI=1S/C12H17F3N6/c13-12(14,15)10-19-18-9-6-20(3-4-21(9)10)7-11(1-2-11)5-8(16)17/h1-7H2,(H3,16,17)
InChIKeyQDIHOUFHYXJUMJ-UHFFFAOYSA-N
XLogP1.22
TPSA83.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]ethanimidamide?
The IUPAC name of 2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]ethanimidamide (CID 65495023) is 2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]ethanimidamide.
What is the SMILES notation for 2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]ethanimidamide?
The canonical SMILES for 2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]ethanimidamide is [H]/N=C(\N)CC1(CN2CCn3c(nnc3C(F)(F)F)C2)CC1.
What is the InChIKey of 2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]ethanimidamide?
The InChIKey is QDIHOUFHYXJUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N6/c13-12(14,15)10-19-18-9-6-20(3-4-21(9)10)7-11(1-2-11)5-8(16)17/h1-7H2,(H3,16,17).
What are the key properties of 2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]ethanimidamide?
2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]ethanimidamide has a molecular weight of 302.30 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]ethanimidamide is sourced from PubChem (CID 65495023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).