(1-methyl-1,2,4-triazol-3-yl)-[3-(pyrimidin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C14H15N9O2 — CID 131690044

IUPAC(1-methyl-1,2,4-triazol-3-yl)-[3-(pyrimidin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCn1cnc(C(=O)N2CCn3c(COc4ncccn4)nnc3C2)n1
InChIInChI=1S/C14H15N9O2/c1-21-9-17-12(20-21)13(24)22-5-6-23-10(7-22)18-19-11(23)8-25-14-15-3-2-4-16-14/h2-4,9H,5-8H2,1H3
InChIKeyAJBURPBRTKZUAN-UHFFFAOYSA-N
MW341.34 g/mol
LogP-0.57
Rot. Bonds4

About (1-methyl-1,2,4-triazol-3-yl)-[3-(pyrimidin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

(1-methyl-1,2,4-triazol-3-yl)-[3-(pyrimidin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 131690044) has the molecular formula C14H15N9O2 and a molecular weight of 341.34 g/mol. Its IUPAC name is (1-methyl-1,2,4-triazol-3-yl)-[3-(pyrimidin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name(1-methyl-1,2,4-triazol-3-yl)-[3-(pyrimidin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID131690044
Molecular FormulaC14H15N9O2
Molecular Weight341.34 g/mol
Exact Mass341.13
IUPAC Name(1-methyl-1,2,4-triazol-3-yl)-[3-(pyrimidin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCn1cnc(C(=O)N2CCn3c(COc4ncccn4)nnc3C2)n1
InChIInChI=1S/C14H15N9O2/c1-21-9-17-12(20-21)13(24)22-5-6-23-10(7-22)18-19-11(23)8-25-14-15-3-2-4-16-14/h2-4,9H,5-8H2,1H3
InChIKeyAJBURPBRTKZUAN-UHFFFAOYSA-N
XLogP-0.57
TPSA116.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

(5,6-dimethylpyrimidin-4-yl)-[3-(pyrimidin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 131689422
(1-methyl-1,2,4-triazol-3-yl)-[3-[(pyridin-3-ylamino)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 131691086
(3-methylcyclobutyl)-[3-(pyrimidin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 131689816
2-methoxy-1-[3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 97405256
(1-methyl-1,2,4-triazol-3-yl)-[3-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 131691282
3H-benzimidazol-5-yl-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 56780111
(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-pyridin-2-ylmethanone
CID 134793170
[(2R)-oxolan-2-yl]-[3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 97405403
1-[3-[(2,6-difluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpropan-1-one
CID 136554030
(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110722420
(2R)-2-(benzimidazol-1-yl)-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
CID 95302823
isoquinolin-1-yl-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 53193628

Frequently Asked Questions

What is the IUPAC name of (1-methyl-1,2,4-triazol-3-yl)-[3-(pyrimidin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of (1-methyl-1,2,4-triazol-3-yl)-[3-(pyrimidin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 131690044) is (1-methyl-1,2,4-triazol-3-yl)-[3-(pyrimidin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for (1-methyl-1,2,4-triazol-3-yl)-[3-(pyrimidin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for (1-methyl-1,2,4-triazol-3-yl)-[3-(pyrimidin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is Cn1cnc(C(=O)N2CCn3c(COc4ncccn4)nnc3C2)n1.
What is the InChIKey of (1-methyl-1,2,4-triazol-3-yl)-[3-(pyrimidin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is AJBURPBRTKZUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N9O2/c1-21-9-17-12(20-21)13(24)22-5-6-23-10(7-22)18-19-11(23)8-25-14-15-3-2-4-16-14/h2-4,9H,5-8H2,1H3.
What are the key properties of (1-methyl-1,2,4-triazol-3-yl)-[3-(pyrimidin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
(1-methyl-1,2,4-triazol-3-yl)-[3-(pyrimidin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 341.34 g/mol, XLogP of -0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-1,2,4-triazol-3-yl)-[3-(pyrimidin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 131690044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).