(5S)-7-ethyl-3-(imidazol-1-ylmethyl)-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one

C15H22N6O — CID 164696222

IUPAC(5S)-7-ethyl-3-(imidazol-1-ylmethyl)-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
SMILESCCN1Cc2nnc(Cn3ccnc3)n2[C@@H](CC(C)C)C1=O
InChIInChI=1S/C15H22N6O/c1-4-20-9-14-18-17-13(8-19-6-5-16-10-19)21(14)12(15(20)22)7-11(2)3/h5-6,10-12H,4,7-9H2,1-3H3/t12-/m0/s1
InChIKeyWSOSFTCSIWMDIQ-LBPRGKRZSA-N
MW302.38 g/mol
LogP1.47
Rot. Bonds5

About (5S)-7-ethyl-3-(imidazol-1-ylmethyl)-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one

(5S)-7-ethyl-3-(imidazol-1-ylmethyl)-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (PubChem CID 164696222) has the molecular formula C15H22N6O and a molecular weight of 302.38 g/mol. Its IUPAC name is (5S)-7-ethyl-3-(imidazol-1-ylmethyl)-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.

Molecular Properties

Compound Name(5S)-7-ethyl-3-(imidazol-1-ylmethyl)-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
PubChem CID164696222
Molecular FormulaC15H22N6O
Molecular Weight302.38 g/mol
Exact Mass302.19
IUPAC Name(5S)-7-ethyl-3-(imidazol-1-ylmethyl)-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
SMILESCCN1Cc2nnc(Cn3ccnc3)n2[C@@H](CC(C)C)C1=O
InChIInChI=1S/C15H22N6O/c1-4-20-9-14-18-17-13(8-19-6-5-16-10-19)21(14)12(15(20)22)7-11(2)3/h5-6,10-12H,4,7-9H2,1-3H3/t12-/m0/s1
InChIKeyWSOSFTCSIWMDIQ-LBPRGKRZSA-N
XLogP1.47
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-ethyl-3-(imidazol-1-ylmethyl)-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The IUPAC name of (5S)-7-ethyl-3-(imidazol-1-ylmethyl)-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (CID 164696222) is (5S)-7-ethyl-3-(imidazol-1-ylmethyl)-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.
What is the SMILES notation for (5S)-7-ethyl-3-(imidazol-1-ylmethyl)-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The canonical SMILES for (5S)-7-ethyl-3-(imidazol-1-ylmethyl)-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is CCN1Cc2nnc(Cn3ccnc3)n2[C@@H](CC(C)C)C1=O.
What is the InChIKey of (5S)-7-ethyl-3-(imidazol-1-ylmethyl)-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The InChIKey is WSOSFTCSIWMDIQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N6O/c1-4-20-9-14-18-17-13(8-19-6-5-16-10-19)21(14)12(15(20)22)7-11(2)3/h5-6,10-12H,4,7-9H2,1-3H3/t12-/m0/s1.
What are the key properties of (5S)-7-ethyl-3-(imidazol-1-ylmethyl)-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
(5S)-7-ethyl-3-(imidazol-1-ylmethyl)-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one has a molecular weight of 302.38 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-ethyl-3-(imidazol-1-ylmethyl)-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is sourced from PubChem (CID 164696222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).