ethyl N-(1-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium-2-yl)carbamate

C17H20N5O2+ — CID 177410049

IUPACethyl N-(1-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium-2-yl)carbamate
SMILESCCOC(=O)NC1=NC2=[N+]=C(C)C=C(C)N2N1Cc1ccccc1
InChIInChI=1S/C17H19N5O2/c1-4-24-17(23)20-15-19-16-18-12(2)10-13(3)22(16)21(15)11-14-8-6-5-7-9-14/h5-10H,4,11H2,1-3H3/p+1
InChIKeyTUYVYGAGYADPOP-UHFFFAOYSA-O
MW326.38 g/mol
LogP1.62
Rot. Bonds3

About ethyl N-(1-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium-2-yl)carbamate

ethyl N-(1-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium-2-yl)carbamate (PubChem CID 177410049) has the molecular formula C17H20N5O2+ and a molecular weight of 326.38 g/mol. Its IUPAC name is ethyl N-(1-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium-2-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(1-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium-2-yl)carbamate
PubChem CID177410049
Molecular FormulaC17H20N5O2+
Molecular Weight326.38 g/mol
Exact Mass326.16
IUPAC Nameethyl N-(1-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium-2-yl)carbamate
SMILESCCOC(=O)NC1=NC2=[N+]=C(C)C=C(C)N2N1Cc1ccccc1
InChIInChI=1S/C17H19N5O2/c1-4-24-17(23)20-15-19-16-18-12(2)10-13(3)22(16)21(15)11-14-8-6-5-7-9-14/h5-10H,4,11H2,1-3H3/p+1
InChIKeyTUYVYGAGYADPOP-UHFFFAOYSA-O
XLogP1.62
TPSA71.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze ethyl N-(1-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium-2-yl)carbamate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl N-(4-benzyl-5-methylimino-1,3,4-thiadiazol-2-yl)carbamate
CID 10517757
benzene;ethyl N-benzylcarbamate
CID 67715166
ethyl N-[4-[(4-oxoquinazolin-3-yl)methyl]phenyl]carbamate
CID 110179445
ethyl 2-(ethoxycarbonylamino)-4H-quinazoline-3-carboxylate
CID 12628985
diethyl 1-benzylimidazole-4,5-dicarboxylate
CID 852453
ethyl N-[6-[benzyl(methyl)amino]pyridazin-3-yl]carbamate
CID 113041308
ethyl N-(6-phenylpyridazin-3-yl)carbamate
CID 59867445
ethyl 3-benzyl-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]imidazole-4-carboxylate
CID 59517463
ethyl N-(6-methyl-2-pyridinyl)carbamate
CID 5197559
ethyl N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]carbamate
CID 6909082
ethyl 4-benzyl-1,2,4-triazole-3-carboxylate
CID 172839532
ethyl N-(4,4-dibromo-3-oxo-1-phenylbutan-2-yl)carbamate
CID 22066221

Frequently Asked Questions

What is the IUPAC name of ethyl N-(1-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium-2-yl)carbamate?
The IUPAC name of ethyl N-(1-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium-2-yl)carbamate (CID 177410049) is ethyl N-(1-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium-2-yl)carbamate.
What is the SMILES notation for ethyl N-(1-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium-2-yl)carbamate?
The canonical SMILES for ethyl N-(1-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium-2-yl)carbamate is CCOC(=O)NC1=NC2=[N+]=C(C)C=C(C)N2N1Cc1ccccc1.
What is the InChIKey of ethyl N-(1-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium-2-yl)carbamate?
The InChIKey is TUYVYGAGYADPOP-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19N5O2/c1-4-24-17(23)20-15-19-16-18-12(2)10-13(3)22(16)21(15)11-14-8-6-5-7-9-14/h5-10H,4,11H2,1-3H3/p+1.
What are the key properties of ethyl N-(1-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium-2-yl)carbamate?
ethyl N-(1-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium-2-yl)carbamate has a molecular weight of 326.38 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium-2-yl)carbamate is sourced from PubChem (CID 177410049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).