3-phenyl-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

C16H16N4S — CID 134788475

IUPAC3-phenyl-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESc1ccc(-c2nnc3n2CCN(Cc2ccsc2)C3)cc1
InChIInChI=1S/C16H16N4S/c1-2-4-14(5-3-1)16-18-17-15-11-19(7-8-20(15)16)10-13-6-9-21-12-13/h1-6,9,12H,7-8,10-11H2
InChIKeyDWHGZNYQEAGEKT-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.02
Rot. Bonds3

About 3-phenyl-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

3-phenyl-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 134788475) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 3-phenyl-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name3-phenyl-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID134788475
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name3-phenyl-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESc1ccc(-c2nnc3n2CCN(Cc2ccsc2)C3)cc1
InChIInChI=1S/C16H16N4S/c1-2-4-14(5-3-1)16-18-17-15-11-19(7-8-20(15)16)10-13-6-9-21-12-13/h1-6,9,12H,7-8,10-11H2
InChIKeyDWHGZNYQEAGEKT-UHFFFAOYSA-N
XLogP3.02
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 3-phenyl-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 134788475) is 3-phenyl-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 3-phenyl-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 3-phenyl-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is c1ccc(-c2nnc3n2CCN(Cc2ccsc2)C3)cc1.
What is the InChIKey of 3-phenyl-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is DWHGZNYQEAGEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-2-4-14(5-3-1)16-18-17-15-11-19(7-8-20(15)16)10-13-6-9-21-12-13/h1-6,9,12H,7-8,10-11H2.
What are the key properties of 3-phenyl-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
3-phenyl-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 296.40 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 134788475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).