[3-(3-phenyl-1H-1,2,4-triazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone

C24H19N7OS — CID 53482717

IUPAC[3-(3-phenyl-1H-1,2,4-triazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
SMILESO=C(c1ccc(-c2cccs2)cc1)N1CCn2c(nnc2-c2nc(-c3ccccc3)n[nH]2)C1
InChIInChI=1S/C24H19N7OS/c32-24(18-10-8-16(9-11-18)19-7-4-14-33-19)30-12-13-31-20(15-30)26-29-23(31)22-25-21(27-28-22)17-5-2-1-3-6-17/h1-11,14H,12-13,15H2,(H,25,27,28)
InChIKeyCEYVPBIYTPKSGE-UHFFFAOYSA-N
MW453.53 g/mol
LogP4.11
Rot. Bonds4

About [3-(3-phenyl-1H-1,2,4-triazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone

[3-(3-phenyl-1H-1,2,4-triazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone (PubChem CID 53482717) has the molecular formula C24H19N7OS and a molecular weight of 453.53 g/mol. Its IUPAC name is [3-(3-phenyl-1H-1,2,4-triazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone.

Molecular Properties

Compound Name[3-(3-phenyl-1H-1,2,4-triazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
PubChem CID53482717
Molecular FormulaC24H19N7OS
Molecular Weight453.53 g/mol
Exact Mass453.14
IUPAC Name[3-(3-phenyl-1H-1,2,4-triazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
SMILESO=C(c1ccc(-c2cccs2)cc1)N1CCn2c(nnc2-c2nc(-c3ccccc3)n[nH]2)C1
InChIInChI=1S/C24H19N7OS/c32-24(18-10-8-16(9-11-18)19-7-4-14-33-19)30-12-13-31-20(15-30)26-29-23(31)22-25-21(27-28-22)17-5-2-1-3-6-17/h1-11,14H,12-13,15H2,(H,25,27,28)
InChIKeyCEYVPBIYTPKSGE-UHFFFAOYSA-N
XLogP4.11
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-(3-phenyl-1H-1,2,4-triazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(3-phenyl-1H-1,2,4-triazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
The IUPAC name of [3-(3-phenyl-1H-1,2,4-triazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone (CID 53482717) is [3-(3-phenyl-1H-1,2,4-triazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone.
What is the SMILES notation for [3-(3-phenyl-1H-1,2,4-triazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
The canonical SMILES for [3-(3-phenyl-1H-1,2,4-triazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone is O=C(c1ccc(-c2cccs2)cc1)N1CCn2c(nnc2-c2nc(-c3ccccc3)n[nH]2)C1.
What is the InChIKey of [3-(3-phenyl-1H-1,2,4-triazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
The InChIKey is CEYVPBIYTPKSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N7OS/c32-24(18-10-8-16(9-11-18)19-7-4-14-33-19)30-12-13-31-20(15-30)26-29-23(31)22-25-21(27-28-22)17-5-2-1-3-6-17/h1-11,14H,12-13,15H2,(H,25,27,28).
What are the key properties of [3-(3-phenyl-1H-1,2,4-triazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
[3-(3-phenyl-1H-1,2,4-triazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone has a molecular weight of 453.53 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-phenyl-1H-1,2,4-triazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone is sourced from PubChem (CID 53482717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).