[5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]methyl acetate

C15H14F3N5O3 — CID 146615118

IUPAC[5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]methyl acetate
SMILESCC(=O)OCc1nnn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)CC2
InChIInChI=1S/C15H14F3N5O3/c1-8(24)26-7-12-13-6-22(2-3-23(13)21-20-12)15(25)19-9-4-10(16)14(18)11(17)5-9/h4-5H,2-3,6-7H2,1H3,(H,19,25)
InChIKeyBHTUELDLLYBBAS-UHFFFAOYSA-N
MW369.30 g/mol
LogP1.81
Rot. Bonds3

About [5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]methyl acetate

[5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]methyl acetate (PubChem CID 146615118) has the molecular formula C15H14F3N5O3 and a molecular weight of 369.30 g/mol. Its IUPAC name is [5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]methyl acetate.

Molecular Properties

Compound Name[5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]methyl acetate
PubChem CID146615118
Molecular FormulaC15H14F3N5O3
Molecular Weight369.30 g/mol
Exact Mass369.10
IUPAC Name[5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]methyl acetate
SMILESCC(=O)OCc1nnn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)CC2
InChIInChI=1S/C15H14F3N5O3/c1-8(24)26-7-12-13-6-22(2-3-23(13)21-20-12)15(25)19-9-4-10(16)14(18)11(17)5-9/h4-5H,2-3,6-7H2,1H3,(H,19,25)
InChIKeyBHTUELDLLYBBAS-UHFFFAOYSA-N
XLogP1.81
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethylphenyl)-3-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxamide
CID 97405146
methyl 5-[(3,4-difluoro-5-iodophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate
CID 146644904
N-(3,4,5-trifluorophenyl)morpholine-4-carboxamide
CID 115646656
3-[2-[(3R)-oxolan-3-yl]acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 160739871
2-(3,5-dichloro-4-fluorophenyl)-5-N-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118085506
[3-(cyclopropylmethoxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-(2-fluorophenyl)methanone
CID 97413535
tert-butyl 3-(aminomethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxylate
CID 83854645
N-(3,4-difluorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121484269
N-(3-chlorophenyl)-3-(2,3-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121483950
5-N-(3,4-difluorophenyl)-3-N-(1,1,1-trifluoropropan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 162616186
5-N-(4-cyanophenyl)-2-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 122650856
4-acetyl-N-(3,4,5-trihydroxyphenyl)piperazine-1-carboxamide
CID 108871726

Frequently Asked Questions

What is the IUPAC name of [5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]methyl acetate?
The IUPAC name of [5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]methyl acetate (CID 146615118) is [5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]methyl acetate.
What is the SMILES notation for [5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]methyl acetate?
The canonical SMILES for [5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]methyl acetate is CC(=O)OCc1nnn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)CC2.
What is the InChIKey of [5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]methyl acetate?
The InChIKey is BHTUELDLLYBBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O3/c1-8(24)26-7-12-13-6-22(2-3-23(13)21-20-12)15(25)19-9-4-10(16)14(18)11(17)5-9/h4-5H,2-3,6-7H2,1H3,(H,19,25).
What are the key properties of [5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]methyl acetate?
[5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]methyl acetate has a molecular weight of 369.30 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]methyl acetate is sourced from PubChem (CID 146615118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).