4-methyl-5-[[1-methyl-7-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole

C15H21N5OS — CID 131643152

IUPAC4-methyl-5-[[1-methyl-7-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole
SMILESC=CCOCC1CN(Cc2scnc2C)Cc2nnn(C)c21
InChIInChI=1S/C15H21N5OS/c1-4-5-21-9-12-6-20(8-14-11(2)16-10-22-14)7-13-15(12)19(3)18-17-13/h4,10,12H,1,5-9H2,2-3H3
InChIKeyQWFLLACMRIHGNM-UHFFFAOYSA-N
MW319.43 g/mol
LogP1.88
Rot. Bonds6

About 4-methyl-5-[[1-methyl-7-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole

4-methyl-5-[[1-methyl-7-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole (PubChem CID 131643152) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is 4-methyl-5-[[1-methyl-7-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-methyl-5-[[1-methyl-7-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole
PubChem CID131643152
Molecular FormulaC15H21N5OS
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC Name4-methyl-5-[[1-methyl-7-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole
SMILESC=CCOCC1CN(Cc2scnc2C)Cc2nnn(C)c21
InChIInChI=1S/C15H21N5OS/c1-4-5-21-9-12-6-20(8-14-11(2)16-10-22-14)7-13-15(12)19(3)18-17-13/h4,10,12H,1,5-9H2,2-3H3
InChIKeyQWFLLACMRIHGNM-UHFFFAOYSA-N
XLogP1.88
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[[1-methyl-7-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-methyl-5-[[1-methyl-7-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole (CID 131643152) is 4-methyl-5-[[1-methyl-7-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-methyl-5-[[1-methyl-7-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-methyl-5-[[1-methyl-7-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole is C=CCOCC1CN(Cc2scnc2C)Cc2nnn(C)c21.
What is the InChIKey of 4-methyl-5-[[1-methyl-7-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole?
The InChIKey is QWFLLACMRIHGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5OS/c1-4-5-21-9-12-6-20(8-14-11(2)16-10-22-14)7-13-15(12)19(3)18-17-13/h4,10,12H,1,5-9H2,2-3H3.
What are the key properties of 4-methyl-5-[[1-methyl-7-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole?
4-methyl-5-[[1-methyl-7-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole has a molecular weight of 319.43 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[[1-methyl-7-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 131643152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).