2-methyl-5-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4H-1,2,4-triazol-3-one

C18H21N7O2 — CID 164691283

IUPAC2-methyl-5-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4H-1,2,4-triazol-3-one
SMILESC[C@H]1CN(C(=O)c2nn(C)c(=O)[nH]2)Cc2nnc(CCc3ccccc3)n21
InChIInChI=1S/C18H21N7O2/c1-12-10-24(17(26)16-19-18(27)23(2)22-16)11-15-21-20-14(25(12)15)9-8-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,19,22,27)/t12-/m0/s1
InChIKeyCGBUBRDSUFWWSK-LBPRGKRZSA-N
MW367.41 g/mol
LogP0.70
Rot. Bonds4

About 2-methyl-5-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4H-1,2,4-triazol-3-one

2-methyl-5-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4H-1,2,4-triazol-3-one (PubChem CID 164691283) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is 2-methyl-5-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-5-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4H-1,2,4-triazol-3-one
PubChem CID164691283
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name2-methyl-5-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4H-1,2,4-triazol-3-one
SMILESC[C@H]1CN(C(=O)c2nn(C)c(=O)[nH]2)Cc2nnc(CCc3ccccc3)n21
InChIInChI=1S/C18H21N7O2/c1-12-10-24(17(26)16-19-18(27)23(2)22-16)11-15-21-20-14(25(12)15)9-8-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,19,22,27)/t12-/m0/s1
InChIKeyCGBUBRDSUFWWSK-LBPRGKRZSA-N
XLogP0.70
TPSA101.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-methyl-5-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4H-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-5-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4H-1,2,4-triazol-3-one (CID 164691283) is 2-methyl-5-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-5-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-5-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4H-1,2,4-triazol-3-one is C[C@H]1CN(C(=O)c2nn(C)c(=O)[nH]2)Cc2nnc(CCc3ccccc3)n21.
What is the InChIKey of 2-methyl-5-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4H-1,2,4-triazol-3-one?
The InChIKey is CGBUBRDSUFWWSK-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-12-10-24(17(26)16-19-18(27)23(2)22-16)11-15-21-20-14(25(12)15)9-8-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,19,22,27)/t12-/m0/s1.
What are the key properties of 2-methyl-5-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4H-1,2,4-triazol-3-one?
2-methyl-5-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4H-1,2,4-triazol-3-one has a molecular weight of 367.41 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 164691283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).