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

C13H16N4O — CID 136709411

IUPAC7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccc(C2CCNc3ncnn32)cc1
InChIInChI=1S/C13H16N4O/c1-2-18-11-5-3-10(4-6-11)12-7-8-14-13-15-9-16-17(12)13/h3-6,9,12H,2,7-8H2,1H3,(H,14,15,16)
InChIKeyBNWLXOQRYACVJP-UHFFFAOYSA-N
MW244.30 g/mol
LogP2.08
Rot. Bonds3

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

7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136709411) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136709411
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccc(C2CCNc3ncnn32)cc1
InChIInChI=1S/C13H16N4O/c1-2-18-11-5-3-10(4-6-11)12-7-8-14-13-15-9-16-17(12)13/h3-6,9,12H,2,7-8H2,1H3,(H,14,15,16)
InChIKeyBNWLXOQRYACVJP-UHFFFAOYSA-N
XLogP2.08
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5R,7S)-5-(4-ethoxyphenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 934771
(5R,7R)-5-(4-bromophenyl)-7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135764292
7-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136709421
7-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136709412
7-(4-ethoxyphenyl)-2-propan-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136839069
(5R,7R)-5-(4-ethoxyphenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2007020
(5S,7R)-5-(4-ethoxyphenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2007021
(5R,7S)-7-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1304001
7-pyridin-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136709404
7-(2-chloro-6-fluorophenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4611611
(5S,7S)-5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 758380
2-ethyl-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136840120

Frequently Asked Questions

What is the IUPAC name of 7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136709411) is 7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is CCOc1ccc(C2CCNc3ncnn32)cc1.
What is the InChIKey of 7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is BNWLXOQRYACVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-2-18-11-5-3-10(4-6-11)12-7-8-14-13-15-9-16-17(12)13/h3-6,9,12H,2,7-8H2,1H3,(H,14,15,16).
What are the key properties of 7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 244.30 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136709411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).