3-methyl-5-[6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylic acid

C15H19N5O4 — CID 162377851

IUPAC3-methyl-5-[6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2C(=O)O)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H19N5O4/c1-8-9(17-14(23)24-15(2,3)4)6-7-10(16-8)11-12(13(21)22)20(5)19-18-11/h6-7H,1-5H3,(H,17,23)(H,21,22)
InChIKeyRKOALVBZTCTJIZ-UHFFFAOYSA-N
MW333.35 g/mol
LogP2.23
Rot. Bonds3

About 3-methyl-5-[6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylic acid

3-methyl-5-[6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylic acid (PubChem CID 162377851) has the molecular formula C15H19N5O4 and a molecular weight of 333.35 g/mol. Its IUPAC name is 3-methyl-5-[6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylic acid
PubChem CID162377851
Molecular FormulaC15H19N5O4
Molecular Weight333.35 g/mol
Exact Mass333.14
IUPAC Name3-methyl-5-[6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2C(=O)O)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H19N5O4/c1-8-9(17-14(23)24-15(2,3)4)6-7-10(16-8)11-12(13(21)22)20(5)19-18-11/h6-7H,1-5H3,(H,17,23)(H,21,22)
InChIKeyRKOALVBZTCTJIZ-UHFFFAOYSA-N
XLogP2.23
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[6-[5-[[(1S)-2-fluoro-1-(3-fluorophenyl)ethoxy]carbonylcarbamoyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]carbamate
CID 168835629
3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]triazole-4-carboxylic acid
CID 162377490
tert-butyl N-(6-bromo-2-methyl-3-pyridinyl)carbamate
CID 75487739
tert-butyl N-(6-amino-2-methyl-3-pyridinyl)carbamate
CID 82342800
1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylic acid
CID 83387273
tert-butyl N-[6-methyl-5-(methylamino)-2-pyridinyl]carbamate
CID 19358376
tert-butyl N-[6-(5-cyano-3-pyridinyl)-2-methyl-3-pyridinyl]carbamate
CID 130471260
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-ethyl-5-[6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazol-4-yl]acetate
CID 159279976
3-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 165144923
3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)pyridine-2-carboxylic acid
CID 131617499
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
tert-butyl N-(1,5-dimethylpyrazol-4-yl)carbamate
CID 67304447

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylic acid (CID 162377851) is 3-methyl-5-[6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylic acid is Cc1nc(-c2nnn(C)c2C(=O)O)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of 3-methyl-5-[6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylic acid?
The InChIKey is RKOALVBZTCTJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O4/c1-8-9(17-14(23)24-15(2,3)4)6-7-10(16-8)11-12(13(21)22)20(5)19-18-11/h6-7H,1-5H3,(H,17,23)(H,21,22).
What are the key properties of 3-methyl-5-[6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylic acid?
3-methyl-5-[6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylic acid has a molecular weight of 333.35 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylic acid is sourced from PubChem (CID 162377851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).