2-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one

C17H14N4OS — CID 72921449

IUPAC2-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESCc1ccccc1-c1ncc(Cn2ncn3cccc3c2=O)s1
InChIInChI=1S/C17H14N4OS/c1-12-5-2-3-6-14(12)16-18-9-13(23-16)10-21-17(22)15-7-4-8-20(15)11-19-21/h2-9,11H,10H2,1H3
InChIKeyPEAAUWMRUIFXEQ-UHFFFAOYSA-N
MW322.39 g/mol
LogP2.98
Rot. Bonds3

About 2-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one

2-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one (PubChem CID 72921449) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is 2-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one.

Molecular Properties

Compound Name2-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one
PubChem CID72921449
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC Name2-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESCc1ccccc1-c1ncc(Cn2ncn3cccc3c2=O)s1
InChIInChI=1S/C17H14N4OS/c1-12-5-2-3-6-14(12)16-18-9-13(23-16)10-21-17(22)15-7-4-8-20(15)11-19-21/h2-9,11H,10H2,1H3
InChIKeyPEAAUWMRUIFXEQ-UHFFFAOYSA-N
XLogP2.98
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one?
The IUPAC name of 2-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one (CID 72921449) is 2-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one.
What is the SMILES notation for 2-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one?
The canonical SMILES for 2-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one is Cc1ccccc1-c1ncc(Cn2ncn3cccc3c2=O)s1.
What is the InChIKey of 2-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one?
The InChIKey is PEAAUWMRUIFXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS/c1-12-5-2-3-6-14(12)16-18-9-13(23-16)10-21-17(22)15-7-4-8-20(15)11-19-21/h2-9,11H,10H2,1H3.
What are the key properties of 2-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one?
2-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one has a molecular weight of 322.39 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one is sourced from PubChem (CID 72921449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).