7-(2-ethoxyphenyl)-2-propan-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C16H22N4O — CID 136840007

IUPAC7-(2-ethoxyphenyl)-2-propan-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccccc1C1CCNc2nc(C(C)C)nn21
InChIInChI=1S/C16H22N4O/c1-4-21-14-8-6-5-7-12(14)13-9-10-17-16-18-15(11(2)3)19-20(13)16/h5-8,11,13H,4,9-10H2,1-3H3,(H,17,18,19)
InChIKeyJWKZMVPEMQHUFB-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.21
Rot. Bonds4

About 7-(2-ethoxyphenyl)-2-propan-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

7-(2-ethoxyphenyl)-2-propan-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136840007) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 7-(2-ethoxyphenyl)-2-propan-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(2-ethoxyphenyl)-2-propan-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136840007
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name7-(2-ethoxyphenyl)-2-propan-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccccc1C1CCNc2nc(C(C)C)nn21
InChIInChI=1S/C16H22N4O/c1-4-21-14-8-6-5-7-12(14)13-9-10-17-16-18-15(11(2)3)19-20(13)16/h5-8,11,13H,4,9-10H2,1-3H3,(H,17,18,19)
InChIKeyJWKZMVPEMQHUFB-UHFFFAOYSA-N
XLogP3.21
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2-ethoxyphenyl)-2-propan-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(2-ethoxyphenyl)-2-propan-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136840007) is 7-(2-ethoxyphenyl)-2-propan-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(2-ethoxyphenyl)-2-propan-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(2-ethoxyphenyl)-2-propan-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is CCOc1ccccc1C1CCNc2nc(C(C)C)nn21.
What is the InChIKey of 7-(2-ethoxyphenyl)-2-propan-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is JWKZMVPEMQHUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-4-21-14-8-6-5-7-12(14)13-9-10-17-16-18-15(11(2)3)19-20(13)16/h5-8,11,13H,4,9-10H2,1-3H3,(H,17,18,19).
What are the key properties of 7-(2-ethoxyphenyl)-2-propan-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(2-ethoxyphenyl)-2-propan-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 286.38 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethoxyphenyl)-2-propan-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136840007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).