methyl 7-pyridin-2-yl-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrimidine-3-carboxylate

C12H13N5O2 — CID 136709658

IUPACmethyl 7-pyridin-2-yl-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOC(=O)c1nnn2c1NCCC2c1ccccn1
InChIInChI=1S/C12H13N5O2/c1-19-12(18)10-11-14-7-5-9(17(11)16-15-10)8-4-2-3-6-13-8/h2-4,6,9,14H,5,7H2,1H3
InChIKeyMVKAFABYHBKCQP-UHFFFAOYSA-N
MW259.27 g/mol
LogP0.86
Rot. Bonds2

About methyl 7-pyridin-2-yl-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrimidine-3-carboxylate

methyl 7-pyridin-2-yl-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 136709658) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is methyl 7-pyridin-2-yl-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-pyridin-2-yl-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID136709658
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Namemethyl 7-pyridin-2-yl-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOC(=O)c1nnn2c1NCCC2c1ccccn1
InChIInChI=1S/C12H13N5O2/c1-19-12(18)10-11-14-7-5-9(17(11)16-15-10)8-4-2-3-6-13-8/h2-4,6,9,14H,5,7H2,1H3
InChIKeyMVKAFABYHBKCQP-UHFFFAOYSA-N
XLogP0.86
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-methyl-7-pyridin-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 136837826
methyl 7-(2,5-dimethylphenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrimidine-3-carboxylate
CID 136709630
7-pyridin-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136839508
3-methyl-7-pyridin-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136837484
ethyl 7-pyridin-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 136775820
7-pyridin-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136709404
9-methoxy-4-pyridin-2-yl-1,2,3,4-tetrahydropyrimido[1,2-b]indazole
CID 136841401
7-pyridin-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 136933774
methyl 7-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 136775733
2-propan-2-yl-7-pyridin-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 137012133
methyl 2-methyl-7-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 136837854
1-cyclopropyl-5-pyridin-2-yltriazole-4-carboxylic acid
CID 165493158

Frequently Asked Questions

What is the IUPAC name of methyl 7-pyridin-2-yl-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of methyl 7-pyridin-2-yl-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrimidine-3-carboxylate (CID 136709658) is methyl 7-pyridin-2-yl-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for methyl 7-pyridin-2-yl-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for methyl 7-pyridin-2-yl-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrimidine-3-carboxylate is COC(=O)c1nnn2c1NCCC2c1ccccn1.
What is the InChIKey of methyl 7-pyridin-2-yl-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is MVKAFABYHBKCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2/c1-19-12(18)10-11-14-7-5-9(17(11)16-15-10)8-4-2-3-6-13-8/h2-4,6,9,14H,5,7H2,1H3.
What are the key properties of methyl 7-pyridin-2-yl-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrimidine-3-carboxylate?
methyl 7-pyridin-2-yl-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 259.27 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-pyridin-2-yl-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 136709658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).