5-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-methoxypyrimidine

C14H11N5O3 — CID 167770049

IUPAC5-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-methoxypyrimidine
SMILESCOc1ncc(-c2cn(-c3ccc4c(c3)OCO4)nn2)cn1
InChIInChI=1S/C14H11N5O3/c1-20-14-15-5-9(6-16-14)11-7-19(18-17-11)10-2-3-12-13(4-10)22-8-21-12/h2-7H,8H2,1H3
InChIKeyWZRDGMMMMUKPQZ-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.46
Rot. Bonds3

About 5-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-methoxypyrimidine

5-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-methoxypyrimidine (PubChem CID 167770049) has the molecular formula C14H11N5O3 and a molecular weight of 297.27 g/mol. Its IUPAC name is 5-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-methoxypyrimidine.

Molecular Properties

Compound Name5-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-methoxypyrimidine
PubChem CID167770049
Molecular FormulaC14H11N5O3
Molecular Weight297.27 g/mol
Exact Mass297.09
IUPAC Name5-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-methoxypyrimidine
SMILESCOc1ncc(-c2cn(-c3ccc4c(c3)OCO4)nn2)cn1
InChIInChI=1S/C14H11N5O3/c1-20-14-15-5-9(6-16-14)11-7-19(18-17-11)10-2-3-12-13(4-10)22-8-21-12/h2-7H,8H2,1H3
InChIKeyWZRDGMMMMUKPQZ-UHFFFAOYSA-N
XLogP1.46
TPSA84.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-methoxypyrimidine?
The IUPAC name of 5-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-methoxypyrimidine (CID 167770049) is 5-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-methoxypyrimidine.
What is the SMILES notation for 5-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-methoxypyrimidine?
The canonical SMILES for 5-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-methoxypyrimidine is COc1ncc(-c2cn(-c3ccc4c(c3)OCO4)nn2)cn1.
What is the InChIKey of 5-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-methoxypyrimidine?
The InChIKey is WZRDGMMMMUKPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O3/c1-20-14-15-5-9(6-16-14)11-7-19(18-17-11)10-2-3-12-13(4-10)22-8-21-12/h2-7H,8H2,1H3.
What are the key properties of 5-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-methoxypyrimidine?
5-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-methoxypyrimidine has a molecular weight of 297.27 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1,3-benzodioxol-5-yl)triazol-4-yl]-2-methoxypyrimidine is sourced from PubChem (CID 167770049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).