3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]triazole-4-carboxylic acid

C13H16N6O4 — CID 162377490

IUPAC3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]triazole-4-carboxylic acid
SMILESCn1nnc(-c2cnc(NC(=O)OC(C)(C)C)cn2)c1C(=O)O
InChIInChI=1S/C13H16N6O4/c1-13(2,3)23-12(22)16-8-6-14-7(5-15-8)9-10(11(20)21)19(4)18-17-9/h5-6H,1-4H3,(H,20,21)(H,15,16,22)
InChIKeyNPIRSASBGLOSEW-UHFFFAOYSA-N
MW320.31 g/mol
LogP1.32
Rot. Bonds3

About 3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]triazole-4-carboxylic acid

3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]triazole-4-carboxylic acid (PubChem CID 162377490) has the molecular formula C13H16N6O4 and a molecular weight of 320.31 g/mol. Its IUPAC name is 3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]triazole-4-carboxylic acid
PubChem CID162377490
Molecular FormulaC13H16N6O4
Molecular Weight320.31 g/mol
Exact Mass320.12
IUPAC Name3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]triazole-4-carboxylic acid
SMILESCn1nnc(-c2cnc(NC(=O)OC(C)(C)C)cn2)c1C(=O)O
InChIInChI=1S/C13H16N6O4/c1-13(2,3)23-12(22)16-8-6-14-7(5-15-8)9-10(11(20)21)19(4)18-17-9/h5-6H,1-4H3,(H,20,21)(H,15,16,22)
InChIKeyNPIRSASBGLOSEW-UHFFFAOYSA-N
XLogP1.32
TPSA132.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-methyl-5-[6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylic acid
CID 162377851
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
tert-butyl N-[5-(2,5-dimethylpyrazol-3-yl)pyrazin-2-yl]carbamate
CID 58970574
tert-butyl N-[5-[3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]carbamate
CID 175983977
1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylic acid
CID 83387273
5-(5-bromo-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;methyl 5-(5-amino-2-pyridinyl)-3-methyltriazole-4-carboxylate;methyl 5-(5-bromo-2-pyridinyl)-3-methyltriazole-4-carboxylate;methyl 3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylate;hydrochloride
CID 160634205
5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylic acid
CID 137407913
tert-butyl N-[5-(bromomethyl)pyrazin-2-yl]carbamate;ethane
CID 143167789
tert-butyl N-[5-[2-(6-methoxypyridazin-3-yl)pyrazol-3-yl]pyrazin-2-yl]carbamate
CID 141133546
tert-butyl N-pyrazin-2-ylcarbamate;ethane
CID 153338007
tert-butyl N-(4,5-dimethyl-2-pyridinyl)carbamate
CID 58477930
[acetyloxy-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]methyl] acetate
CID 59295166

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]triazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]triazole-4-carboxylic acid (CID 162377490) is 3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]triazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]triazole-4-carboxylic acid is Cn1nnc(-c2cnc(NC(=O)OC(C)(C)C)cn2)c1C(=O)O.
What is the InChIKey of 3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]triazole-4-carboxylic acid?
The InChIKey is NPIRSASBGLOSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O4/c1-13(2,3)23-12(22)16-8-6-14-7(5-15-8)9-10(11(20)21)19(4)18-17-9/h5-6H,1-4H3,(H,20,21)(H,15,16,22).
What are the key properties of 3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]triazole-4-carboxylic acid?
3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]triazole-4-carboxylic acid has a molecular weight of 320.31 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 162377490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).