(5S)-3-cyclopropyl-7-[(4-methoxyphenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one

C17H20N4O2 — CID 164700344

IUPAC(5S)-3-cyclopropyl-7-[(4-methoxyphenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
SMILESCOc1ccc(CN2Cc3nnc(C4CC4)n3[C@@H](C)C2=O)cc1
InChIInChI=1S/C17H20N4O2/c1-11-17(22)20(9-12-3-7-14(23-2)8-4-12)10-15-18-19-16(21(11)15)13-5-6-13/h3-4,7-8,11,13H,5-6,9-10H2,1-2H3/t11-/m0/s1
InChIKeyLFYFOVJHQQSHKI-NSHDSACASA-N
MW312.37 g/mol
LogP2.27
Rot. Bonds4

About (5S)-3-cyclopropyl-7-[(4-methoxyphenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one

(5S)-3-cyclopropyl-7-[(4-methoxyphenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (PubChem CID 164700344) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is (5S)-3-cyclopropyl-7-[(4-methoxyphenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.

Molecular Properties

Compound Name(5S)-3-cyclopropyl-7-[(4-methoxyphenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
PubChem CID164700344
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name(5S)-3-cyclopropyl-7-[(4-methoxyphenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
SMILESCOc1ccc(CN2Cc3nnc(C4CC4)n3[C@@H](C)C2=O)cc1
InChIInChI=1S/C17H20N4O2/c1-11-17(22)20(9-12-3-7-14(23-2)8-4-12)10-15-18-19-16(21(11)15)13-5-6-13/h3-4,7-8,11,13H,5-6,9-10H2,1-2H3/t11-/m0/s1
InChIKeyLFYFOVJHQQSHKI-NSHDSACASA-N
XLogP2.27
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-cyclopropyl-7-[(4-methoxyphenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The IUPAC name of (5S)-3-cyclopropyl-7-[(4-methoxyphenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (CID 164700344) is (5S)-3-cyclopropyl-7-[(4-methoxyphenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.
What is the SMILES notation for (5S)-3-cyclopropyl-7-[(4-methoxyphenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The canonical SMILES for (5S)-3-cyclopropyl-7-[(4-methoxyphenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is COc1ccc(CN2Cc3nnc(C4CC4)n3[C@@H](C)C2=O)cc1.
What is the InChIKey of (5S)-3-cyclopropyl-7-[(4-methoxyphenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The InChIKey is LFYFOVJHQQSHKI-NSHDSACASA-N. The full InChI is InChI=1S/C17H20N4O2/c1-11-17(22)20(9-12-3-7-14(23-2)8-4-12)10-15-18-19-16(21(11)15)13-5-6-13/h3-4,7-8,11,13H,5-6,9-10H2,1-2H3/t11-/m0/s1.
What are the key properties of (5S)-3-cyclopropyl-7-[(4-methoxyphenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
(5S)-3-cyclopropyl-7-[(4-methoxyphenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one has a molecular weight of 312.37 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-cyclopropyl-7-[(4-methoxyphenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is sourced from PubChem (CID 164700344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).