tert-butyl N-[1,4-dioxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate

C15H20F3N5O4 — CID 87219645

IUPACtert-butyl N-[1,4-dioxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C=O)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C15H20F3N5O4/c1-14(2,3)27-13(26)19-9(8-24)6-11(25)22-4-5-23-10(7-22)20-21-12(23)15(16,17)18/h8-9H,4-7H2,1-3H3,(H,19,26)
InChIKeyNMBCDXGBXTWZEA-UHFFFAOYSA-N
MW391.35 g/mol
LogP1.12
Rot. Bonds4

About tert-butyl N-[1,4-dioxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate

tert-butyl N-[1,4-dioxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate (PubChem CID 87219645) has the molecular formula C15H20F3N5O4 and a molecular weight of 391.35 g/mol. Its IUPAC name is tert-butyl N-[1,4-dioxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1,4-dioxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate
PubChem CID87219645
Molecular FormulaC15H20F3N5O4
Molecular Weight391.35 g/mol
Exact Mass391.15
IUPAC Nametert-butyl N-[1,4-dioxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C=O)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C15H20F3N5O4/c1-14(2,3)27-13(26)19-9(8-24)6-11(25)22-4-5-23-10(7-22)20-21-12(23)15(16,17)18/h8-9H,4-7H2,1-3H3,(H,19,26)
InChIKeyNMBCDXGBXTWZEA-UHFFFAOYSA-N
XLogP1.12
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1,4-dioxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1,4-dioxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate (CID 87219645) is tert-butyl N-[1,4-dioxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1,4-dioxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1,4-dioxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C=O)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of tert-butyl N-[1,4-dioxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate?
The InChIKey is NMBCDXGBXTWZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N5O4/c1-14(2,3)27-13(26)19-9(8-24)6-11(25)22-4-5-23-10(7-22)20-21-12(23)15(16,17)18/h8-9H,4-7H2,1-3H3,(H,19,26).
What are the key properties of tert-butyl N-[1,4-dioxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate?
tert-butyl N-[1,4-dioxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate has a molecular weight of 391.35 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1,4-dioxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate is sourced from PubChem (CID 87219645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).