[1-hydroxy-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl] carbamate

C11H14F3N5O4 — CID 67532327

IUPAC[1-hydroxy-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl] carbamate
SMILESNC(=O)OC(CO)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H14F3N5O4/c12-11(13,14)9-17-16-7-4-18(1-2-19(7)9)8(21)3-6(5-20)23-10(15)22/h6,20H,1-5H2,(H2,15,22)
InChIKeyHRJHSSVVEKFAFT-UHFFFAOYSA-N
MW337.26 g/mol
LogP-0.51
Rot. Bonds4

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

[1-hydroxy-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl] carbamate (PubChem CID 67532327) has the molecular formula C11H14F3N5O4 and a molecular weight of 337.26 g/mol. Its IUPAC name is [1-hydroxy-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl] carbamate.

Molecular Properties

Compound Name[1-hydroxy-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl] carbamate
PubChem CID67532327
Molecular FormulaC11H14F3N5O4
Molecular Weight337.26 g/mol
Exact Mass337.10
IUPAC Name[1-hydroxy-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl] carbamate
SMILESNC(=O)OC(CO)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H14F3N5O4/c12-11(13,14)9-17-16-7-4-18(1-2-19(7)9)8(21)3-6(5-20)23-10(15)22/h6,20H,1-5H2,(H2,15,22)
InChIKeyHRJHSSVVEKFAFT-UHFFFAOYSA-N
XLogP-0.51
TPSA123.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-4-oxo-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 [1-hydroxy-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl] carbamate (CID 67532327) is [1-hydroxy-4-oxo-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 [1-hydroxy-4-oxo-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 [1-hydroxy-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl] carbamate is NC(=O)OC(CO)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of [1-hydroxy-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl] carbamate?
The InChIKey is HRJHSSVVEKFAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N5O4/c12-11(13,14)9-17-16-7-4-18(1-2-19(7)9)8(21)3-6(5-20)23-10(15)22/h6,20H,1-5H2,(H2,15,22).
What are the key properties of [1-hydroxy-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl] carbamate?
[1-hydroxy-4-oxo-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 337.26 g/mol, XLogP of -0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-4-oxo-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 67532327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).