2,5-dimethyl-4-(8-methyl-7-methylidene-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-3-yl)-1,3-thiazole

C12H16N5S+ — CID 123560440

IUPAC2,5-dimethyl-4-(8-methyl-7-methylidene-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-3-yl)-1,3-thiazole
SMILESC=[N+]1CCn2c(-c3nc(C)sc3C)nnc2C1C
InChIInChI=1S/C12H16N5S/c1-7-11-14-15-12(17(11)6-5-16(7)4)10-8(2)18-9(3)13-10/h7H,4-6H2,1-3H3/q+1
InChIKeyQCUDEWAYIKCXDZ-UHFFFAOYSA-N
MW262.36 g/mol
LogP1.81
Rot. Bonds1

About 2,5-dimethyl-4-(8-methyl-7-methylidene-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-3-yl)-1,3-thiazole

2,5-dimethyl-4-(8-methyl-7-methylidene-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-3-yl)-1,3-thiazole (PubChem CID 123560440) has the molecular formula C12H16N5S+ and a molecular weight of 262.36 g/mol. Its IUPAC name is 2,5-dimethyl-4-(8-methyl-7-methylidene-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-3-yl)-1,3-thiazole.

Molecular Properties

Compound Name2,5-dimethyl-4-(8-methyl-7-methylidene-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-3-yl)-1,3-thiazole
PubChem CID123560440
Molecular FormulaC12H16N5S+
Molecular Weight262.36 g/mol
Exact Mass262.11
IUPAC Name2,5-dimethyl-4-(8-methyl-7-methylidene-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-3-yl)-1,3-thiazole
SMILESC=[N+]1CCn2c(-c3nc(C)sc3C)nnc2C1C
InChIInChI=1S/C12H16N5S/c1-7-11-14-15-12(17(11)6-5-16(7)4)10-8(2)18-9(3)13-10/h7H,4-6H2,1-3H3/q+1
InChIKeyQCUDEWAYIKCXDZ-UHFFFAOYSA-N
XLogP1.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,5-dimethyl-4-(8-methyl-7-methylidene-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-3-yl)-1,3-thiazole with MolForge

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Related Compounds

1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine
CID 71928246
1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
CID 75373691
4-Methyl-5-[[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,3-thiazole
CID 53192566
5-{[3-(4-isopropyl-4H-1,2,4-triazol-3-yl)piperidino]methyl}-4-methyl-1,3-thiazole
CID 53192771
5-[[2-[4-(Cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-4-methyl-1,3-thiazole
CID 87052198
4,5-dimethyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-1,3-thiazole
CID 71971880
4-[5-(2-isopropyl-4-methyl-1,3-thiazol-5-yl)-3-methyl-1H-1,2,4-triazol-1-yl]-1-methylpiperidine
CID 72918262
(1S)-N-methyl-1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine
CID 125135871
N-methyl-1-(4-methyl-1,3-thiazol-5-yl)-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]methanamine
CID 129396971
1-(4,5-dimethyl-1,3-thiazol-2-yl)-N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]methanamine
CID 129619067
2,4-dimethyl-5-{[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl}-1,3-thiazole
CID 165430343
[4-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-5-yl]methanamine
CID 64579481

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-(8-methyl-7-methylidene-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-3-yl)-1,3-thiazole?
The IUPAC name of 2,5-dimethyl-4-(8-methyl-7-methylidene-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-3-yl)-1,3-thiazole (CID 123560440) is 2,5-dimethyl-4-(8-methyl-7-methylidene-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-3-yl)-1,3-thiazole.
What is the SMILES notation for 2,5-dimethyl-4-(8-methyl-7-methylidene-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-3-yl)-1,3-thiazole?
The canonical SMILES for 2,5-dimethyl-4-(8-methyl-7-methylidene-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-3-yl)-1,3-thiazole is C=[N+]1CCn2c(-c3nc(C)sc3C)nnc2C1C.
What is the InChIKey of 2,5-dimethyl-4-(8-methyl-7-methylidene-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-3-yl)-1,3-thiazole?
The InChIKey is QCUDEWAYIKCXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N5S/c1-7-11-14-15-12(17(11)6-5-16(7)4)10-8(2)18-9(3)13-10/h7H,4-6H2,1-3H3/q+1.
What are the key properties of 2,5-dimethyl-4-(8-methyl-7-methylidene-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-3-yl)-1,3-thiazole?
2,5-dimethyl-4-(8-methyl-7-methylidene-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-3-yl)-1,3-thiazole has a molecular weight of 262.36 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(8-methyl-7-methylidene-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-3-yl)-1,3-thiazole is sourced from PubChem (CID 123560440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).