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

C12H18F3N5O — CID 114357381

IUPAC3-amino-3-cyclopropyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-ol
SMILESNC(C1CC1)C(CO)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H18F3N5O/c13-12(14,15)11-18-17-9-5-19(3-4-20(9)11)8(6-21)10(16)7-1-2-7/h7-8,10,21H,1-6,16H2
InChIKeyZINWIFIIESRDTL-UHFFFAOYSA-N
MW305.30 g/mol
LogP0.21
Rot. Bonds4

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

3-amino-3-cyclopropyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-ol (PubChem CID 114357381) has the molecular formula C12H18F3N5O and a molecular weight of 305.30 g/mol. Its IUPAC name is 3-amino-3-cyclopropyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-ol.

Molecular Properties

Compound Name3-amino-3-cyclopropyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-ol
PubChem CID114357381
Molecular FormulaC12H18F3N5O
Molecular Weight305.30 g/mol
Exact Mass305.15
IUPAC Name3-amino-3-cyclopropyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-ol
SMILESNC(C1CC1)C(CO)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H18F3N5O/c13-12(14,15)11-18-17-9-5-19(3-4-20(9)11)8(6-21)10(16)7-1-2-7/h7-8,10,21H,1-6,16H2
InChIKeyZINWIFIIESRDTL-UHFFFAOYSA-N
XLogP0.21
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-cyclopropyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-ol?
The IUPAC name of 3-amino-3-cyclopropyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-ol (CID 114357381) is 3-amino-3-cyclopropyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-ol.
What is the SMILES notation for 3-amino-3-cyclopropyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-ol?
The canonical SMILES for 3-amino-3-cyclopropyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-ol is NC(C1CC1)C(CO)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 3-amino-3-cyclopropyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-ol?
The InChIKey is ZINWIFIIESRDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5O/c13-12(14,15)11-18-17-9-5-19(3-4-20(9)11)8(6-21)10(16)7-1-2-7/h7-8,10,21H,1-6,16H2.
What are the key properties of 3-amino-3-cyclopropyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-ol?
3-amino-3-cyclopropyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-ol has a molecular weight of 305.30 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-cyclopropyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-ol is sourced from PubChem (CID 114357381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).