5-[[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C14H13N7OS — CID 91834795

IUPAC5-[[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCN(Cc1ccc2nsnc2c1)Cc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C14H13N7OS/c1-20(6-9-2-3-11-12(4-9)19-23-18-11)7-10-5-13(22)21-14(17-10)15-8-16-21/h2-5,8H,6-7H2,1H3,(H,15,16,17)
InChIKeyCOGVMFNSLCJYNV-UHFFFAOYSA-N
MW327.37 g/mol
LogP1.05
Rot. Bonds4

About 5-[[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 91834795) has the molecular formula C14H13N7OS and a molecular weight of 327.37 g/mol. Its IUPAC name is 5-[[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID91834795
Molecular FormulaC14H13N7OS
Molecular Weight327.37 g/mol
Exact Mass327.09
IUPAC Name5-[[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCN(Cc1ccc2nsnc2c1)Cc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C14H13N7OS/c1-20(6-9-2-3-11-12(4-9)19-23-18-11)7-10-5-13(22)21-14(17-10)15-8-16-21/h2-5,8H,6-7H2,1H3,(H,15,16,17)
InChIKeyCOGVMFNSLCJYNV-UHFFFAOYSA-N
XLogP1.05
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 91836050
5-[[3-aminopropyl(methyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 115319265
2-[[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 91834628
5-[[(2,2-dimethyl-1-phenylcyclopropyl)methyl-methylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 91830601
5-[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 135101045
5-(dimethylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 130287508
4-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-1H-pyrimidin-6-one
CID 137314002
ethyl 2-[ethyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]acetate
CID 62026759
5-[[(3-amino-2,2-dimethylpropyl)-propylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 79665484
1-(2,1,3-benzothiadiazol-5-yl)-N-[(4-fluoro-2-methoxyphenyl)methyl]-N-methylmethanamine
CID 131904148
ethyl 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl-propan-2-ylamino]acetate
CID 62028716
1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine
CID 70727903

Frequently Asked Questions

What is the IUPAC name of 5-[[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 91834795) is 5-[[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CN(Cc1ccc2nsnc2c1)Cc1cc(=O)n2[nH]cnc2n1.
What is the InChIKey of 5-[[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is COGVMFNSLCJYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7OS/c1-20(6-9-2-3-11-12(4-9)19-23-18-11)7-10-5-13(22)21-14(17-10)15-8-16-21/h2-5,8H,6-7H2,1H3,(H,15,16,17).
What are the key properties of 5-[[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 327.37 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 91834795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).