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

C18H22N4O2 — CID 164700253

IUPAC1-[(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)N1Cc2nnc(C3CC3)n2[C@@H](C)C1
InChIInChI=1S/C18H22N4O2/c1-12-10-21(11-16-19-20-18(22(12)16)13-7-8-13)17(23)9-14-5-3-4-6-15(14)24-2/h3-6,12-13H,7-11H2,1-2H3/t12-/m0/s1
InChIKeyOSIWGENCPFHPKD-LBPRGKRZSA-N
MW326.40 g/mol
LogP2.31
Rot. Bonds4

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

1-[(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(2-methoxyphenyl)ethanone (PubChem CID 164700253) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(2-methoxyphenyl)ethanone
PubChem CID164700253
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1-[(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)N1Cc2nnc(C3CC3)n2[C@@H](C)C1
InChIInChI=1S/C18H22N4O2/c1-12-10-21(11-16-19-20-18(22(12)16)13-7-8-13)17(23)9-14-5-3-4-6-15(14)24-2/h3-6,12-13H,7-11H2,1-2H3/t12-/m0/s1
InChIKeyOSIWGENCPFHPKD-LBPRGKRZSA-N
XLogP2.31
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[2-(2H-tetrazol-5-yl)phenyl]methanone
CID 164695077
1-(4-bromopiperidin-1-yl)-2-(2-methoxyphenyl)ethanone
CID 80661576
1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 72932896
2-(2-methoxyphenyl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
CID 70718807
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 81469940
1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
CID 165427113
[(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[2-(methylamino)-3-pyridinyl]methanone
CID 164690316
1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 164695351
[(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-quinolin-6-ylmethanone
CID 164692394
1-[4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 133447400
1-(3-amino-5-methylpiperidin-1-yl)-2-(2-methoxyphenyl)ethanone
CID 79993746
2-(2-methoxyphenyl)-1-(4-methylpiperazin-4-ium-1-yl)ethanone
CID 4739078

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(2-methoxyphenyl)ethanone?
The IUPAC name of 1-[(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(2-methoxyphenyl)ethanone (CID 164700253) is 1-[(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(2-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(2-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(2-methoxyphenyl)ethanone is COc1ccccc1CC(=O)N1Cc2nnc(C3CC3)n2[C@@H](C)C1.
What is the InChIKey of 1-[(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(2-methoxyphenyl)ethanone?
The InChIKey is OSIWGENCPFHPKD-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-12-10-21(11-16-19-20-18(22(12)16)13-7-8-13)17(23)9-14-5-3-4-6-15(14)24-2/h3-6,12-13H,7-11H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-[(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(2-methoxyphenyl)ethanone?
1-[(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(2-methoxyphenyl)ethanone has a molecular weight of 326.40 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 164700253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).