[(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

C17H18N8O — CID 164695077

IUPAC[(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
SMILESC[C@H]1CN(C(=O)c2ccccc2-c2nn[nH]n2)Cc2nnc(C3CC3)n21
InChIInChI=1S/C17H18N8O/c1-10-8-24(9-14-18-21-16(25(10)14)11-6-7-11)17(26)13-5-3-2-4-12(13)15-19-22-23-20-15/h2-5,10-11H,6-9H2,1H3,(H,19,20,22,23)/t10-/m0/s1
InChIKeyXXRSFNRFSTWZFC-JTQLQIEISA-N
MW350.39 g/mol
LogP1.55
Rot. Bonds3

About [(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

[(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 (PubChem CID 164695077) has the molecular formula C17H18N8O and a molecular weight of 350.39 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID164695077
Molecular FormulaC17H18N8O
Molecular Weight350.39 g/mol
Exact Mass350.16
IUPAC Name[(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
SMILESC[C@H]1CN(C(=O)c2ccccc2-c2nn[nH]n2)Cc2nnc(C3CC3)n21
InChIInChI=1S/C17H18N8O/c1-10-8-24(9-14-18-21-16(25(10)14)11-6-7-11)17(26)13-5-3-2-4-12(13)15-19-22-23-20-15/h2-5,10-11H,6-9H2,1H3,(H,19,20,22,23)/t10-/m0/s1
InChIKeyXXRSFNRFSTWZFC-JTQLQIEISA-N
XLogP1.55
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(methylamino)-3-pyridinyl]methanone
CID 164690316
[(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone
CID 164693666
[(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-quinolin-6-ylmethanone
CID 164692394
(1R,5S)-6-propyl-3-[2-(2H-tetrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133126072
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
[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyridazin-4-ylmethanone
CID 165421979
[(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 164691948
[(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone
CID 164695238
(1-methylimidazo[2,1-e]pyrazol-7-yl)-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 165417641
[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-[2-(2H-tetrazol-5-yl)phenyl]methanone
CID 95729983
[(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 164698143
(1R,5R)-N,N-dimethyl-6-[2-(2H-tetrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72879586

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@H]1CN(C(=O)c2ccccc2-c2nn[nH]n2)Cc2nnc(C3CC3)n21.
What is the InChIKey of [(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?
The InChIKey is XXRSFNRFSTWZFC-JTQLQIEISA-N. The full InChI is InChI=1S/C17H18N8O/c1-10-8-24(9-14-18-21-16(25(10)14)11-6-7-11)17(26)13-5-3-2-4-12(13)15-19-22-23-20-15/h2-5,10-11H,6-9H2,1H3,(H,19,20,22,23)/t10-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 350.39 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 164695077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).