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

C10H14F3N5S — CID 64576137

IUPAC3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanethioamide
SMILESCC(CC(N)=S)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H14F3N5S/c1-6(4-7(14)19)17-2-3-18-8(5-17)15-16-9(18)10(11,12)13/h6H,2-5H2,1H3,(H2,14,19)
InChIKeyBDCACXZHMBTCME-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.18
Rot. Bonds3

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

3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanethioamide (PubChem CID 64576137) has the molecular formula C10H14F3N5S and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanethioamide.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanethioamide
PubChem CID64576137
Molecular FormulaC10H14F3N5S
Molecular Weight293.32 g/mol
Exact Mass293.09
IUPAC Name3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanethioamide
SMILESCC(CC(N)=S)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H14F3N5S/c1-6(4-7(14)19)17-2-3-18-8(5-17)15-16-9(18)10(11,12)13/h6H,2-5H2,1H3,(H2,14,19)
InChIKeyBDCACXZHMBTCME-UHFFFAOYSA-N
XLogP1.18
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanethioamide?
The IUPAC name of 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanethioamide (CID 64576137) is 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanethioamide.
What is the SMILES notation for 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanethioamide?
The canonical SMILES for 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanethioamide is CC(CC(N)=S)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanethioamide?
The InChIKey is BDCACXZHMBTCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N5S/c1-6(4-7(14)19)17-2-3-18-8(5-17)15-16-9(18)10(11,12)13/h6H,2-5H2,1H3,(H2,14,19).
What are the key properties of 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanethioamide?
3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanethioamide has a molecular weight of 293.32 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanethioamide is sourced from PubChem (CID 64576137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).