[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone

C17H19N7O2 — CID 164692366

IUPAC[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESCOCc1nnc2n1[C@@H](C)CN(C(=O)c1ccccc1-n1cncn1)C2
InChIInChI=1S/C17H19N7O2/c1-12-7-22(8-15-20-21-16(9-26-2)24(12)15)17(25)13-5-3-4-6-14(13)23-11-18-10-19-23/h3-6,10-12H,7-9H2,1-2H3/t12-/m0/s1
InChIKeyUXEGRBZFJIINMO-LBPRGKRZSA-N
MW353.39 g/mol
LogP1.22
Rot. Bonds4

About [(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone

[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone (PubChem CID 164692366) has the molecular formula C17H19N7O2 and a molecular weight of 353.39 g/mol. Its IUPAC name is [(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
PubChem CID164692366
Molecular FormulaC17H19N7O2
Molecular Weight353.39 g/mol
Exact Mass353.16
IUPAC Name[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESCOCc1nnc2n1[C@@H](C)CN(C(=O)c1ccccc1-n1cncn1)C2
InChIInChI=1S/C17H19N7O2/c1-12-7-22(8-15-20-21-16(9-26-2)24(12)15)17(25)13-5-3-4-6-14(13)23-11-18-10-19-23/h3-6,10-12H,7-9H2,1-2H3/t12-/m0/s1
InChIKeyUXEGRBZFJIINMO-LBPRGKRZSA-N
XLogP1.22
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone?
The IUPAC name of [(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone (CID 164692366) is [(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone.
What is the SMILES notation for [(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone?
The canonical SMILES for [(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone is COCc1nnc2n1[C@@H](C)CN(C(=O)c1ccccc1-n1cncn1)C2.
What is the InChIKey of [(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone?
The InChIKey is UXEGRBZFJIINMO-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19N7O2/c1-12-7-22(8-15-20-21-16(9-26-2)24(12)15)17(25)13-5-3-4-6-14(13)23-11-18-10-19-23/h3-6,10-12H,7-9H2,1-2H3/t12-/m0/s1.
What are the key properties of [(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone?
[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone has a molecular weight of 353.39 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 164692366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).