(7S)-5-ethyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C13H14N4 — CID 914757

IUPAC(7S)-5-ethyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCC1=C[C@@H](c2ccccc2)n2ncnc2N1
InChIInChI=1S/C13H14N4/c1-2-11-8-12(10-6-4-3-5-7-10)17-13(16-11)14-9-15-17/h3-9,12H,2H2,1H3,(H,14,15,16)/t12-/m0/s1
InChIKeyBRCOZBAVMNZGPF-LBPRGKRZSA-N
MW226.28 g/mol
LogP2.59
Rot. Bonds2

About (7S)-5-ethyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

(7S)-5-ethyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 914757) has the molecular formula C13H14N4 and a molecular weight of 226.28 g/mol. Its IUPAC name is (7S)-5-ethyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7S)-5-ethyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID914757
Molecular FormulaC13H14N4
Molecular Weight226.28 g/mol
Exact Mass226.12
IUPAC Name(7S)-5-ethyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCC1=C[C@@H](c2ccccc2)n2ncnc2N1
InChIInChI=1S/C13H14N4/c1-2-11-8-12(10-6-4-3-5-7-10)17-13(16-11)14-9-15-17/h3-9,12H,2H2,1H3,(H,14,15,16)/t12-/m0/s1
InChIKeyBRCOZBAVMNZGPF-LBPRGKRZSA-N
XLogP2.59
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7S)-5-ethyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (7S)-5-ethyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 914757) is (7S)-5-ethyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7S)-5-ethyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (7S)-5-ethyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is CCC1=C[C@@H](c2ccccc2)n2ncnc2N1.
What is the InChIKey of (7S)-5-ethyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is BRCOZBAVMNZGPF-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14N4/c1-2-11-8-12(10-6-4-3-5-7-10)17-13(16-11)14-9-15-17/h3-9,12H,2H2,1H3,(H,14,15,16)/t12-/m0/s1.
What are the key properties of (7S)-5-ethyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(7S)-5-ethyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 226.28 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-ethyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 914757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).