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

C10H14F3N5S — CID 64576136

IUPAC4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanethioamide
SMILESNC(=S)CCCN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H14F3N5S/c11-10(12,13)9-16-15-8-6-17(4-5-18(8)9)3-1-2-7(14)19/h1-6H2,(H2,14,19)
InChIKeyDGLBYQLIFGYPII-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.18
Rot. Bonds4

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

4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanethioamide (PubChem CID 64576136) has the molecular formula C10H14F3N5S and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanethioamide.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanethioamide
PubChem CID64576136
Molecular FormulaC10H14F3N5S
Molecular Weight293.32 g/mol
Exact Mass293.09
IUPAC Name4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanethioamide
SMILESNC(=S)CCCN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H14F3N5S/c11-10(12,13)9-16-15-8-6-17(4-5-18(8)9)3-1-2-7(14)19/h1-6H2,(H2,14,19)
InChIKeyDGLBYQLIFGYPII-UHFFFAOYSA-N
XLogP1.18
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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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Related Compounds

CID 10176489
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CID 26985278
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CID 24777182
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CID 24777311
CID 24777311
CID 57431052
CID 57431052
CID 57973784
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CID 58157198
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CID 58333849
CID 58333849

Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanethioamide?
The IUPAC name of 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanethioamide (CID 64576136) is 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanethioamide.
What is the SMILES notation for 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanethioamide?
The canonical SMILES for 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanethioamide is NC(=S)CCCN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanethioamide?
The InChIKey is DGLBYQLIFGYPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N5S/c11-10(12,13)9-16-15-8-6-17(4-5-18(8)9)3-1-2-7(14)19/h1-6H2,(H2,14,19).
What are the key properties of 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanethioamide?
4-[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, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanethioamide is sourced from PubChem (CID 64576136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).