7-(3,4-dihydro-1H-isochromene-6-carbonyl)-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid

C16H16N4O5 — CID 146136015

IUPAC7-(3,4-dihydro-1H-isochromene-6-carbonyl)-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
SMILESO=C(O)C1Cn2c(n[nH]c2=O)CN1C(=O)c1ccc2c(c1)CCOC2
InChIInChI=1S/C16H16N4O5/c21-14(10-1-2-11-8-25-4-3-9(11)5-10)19-7-13-17-18-16(24)20(13)6-12(19)15(22)23/h1-2,5,12H,3-4,6-8H2,(H,18,24)(H,22,23)
InChIKeyWULDMCJMLBLGFX-UHFFFAOYSA-N
MW344.33 g/mol
LogP-0.25
Rot. Bonds2

About 7-(3,4-dihydro-1H-isochromene-6-carbonyl)-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid

7-(3,4-dihydro-1H-isochromene-6-carbonyl)-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid (PubChem CID 146136015) has the molecular formula C16H16N4O5 and a molecular weight of 344.33 g/mol. Its IUPAC name is 7-(3,4-dihydro-1H-isochromene-6-carbonyl)-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name7-(3,4-dihydro-1H-isochromene-6-carbonyl)-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
PubChem CID146136015
Molecular FormulaC16H16N4O5
Molecular Weight344.33 g/mol
Exact Mass344.11
IUPAC Name7-(3,4-dihydro-1H-isochromene-6-carbonyl)-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
SMILESO=C(O)C1Cn2c(n[nH]c2=O)CN1C(=O)c1ccc2c(c1)CCOC2
InChIInChI=1S/C16H16N4O5/c21-14(10-1-2-11-8-25-4-3-9(11)5-10)19-7-13-17-18-16(24)20(13)6-12(19)15(22)23/h1-2,5,12H,3-4,6-8H2,(H,18,24)(H,22,23)
InChIKeyWULDMCJMLBLGFX-UHFFFAOYSA-N
XLogP-0.25
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-(3,4-dihydro-1H-isochromene-6-carbonyl)-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid with MolForge

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Related Compounds

7-(adamantane-2-carbonyl)-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
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1-[4-(3,4-dihydro-1H-isochromene-6-carbonyl)-3-(hydroxymethyl)piperazin-1-yl]-2-(1H-pyrazol-5-yl)ethanone
CID 167912571
3,4-dihydro-1H-isochromen-6-yl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 166244317
3,4-dihydro-1H-isochromen-6-yl-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 167902135
(3S)-4-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)morpholine-3-carboxylic acid
CID 125133531
2-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
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3,4-dihydro-1H-isochromen-6-yl-[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 154783959
2-amino-1-(3,4-dihydro-1H-isochromen-6-yl)propan-1-one
CID 82609750
[(3R)-3-(1H-pyrazol-5-yl)morpholin-4-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 124982330
N-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide
CID 67621245
N-(1-cyclopropyltetrazol-5-yl)-3,4-dihydro-1H-isochromene-6-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dihydro-1H-isochromene-6-carbonyl)-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
The IUPAC name of 7-(3,4-dihydro-1H-isochromene-6-carbonyl)-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid (CID 146136015) is 7-(3,4-dihydro-1H-isochromene-6-carbonyl)-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid.
What is the SMILES notation for 7-(3,4-dihydro-1H-isochromene-6-carbonyl)-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
The canonical SMILES for 7-(3,4-dihydro-1H-isochromene-6-carbonyl)-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid is O=C(O)C1Cn2c(n[nH]c2=O)CN1C(=O)c1ccc2c(c1)CCOC2.
What is the InChIKey of 7-(3,4-dihydro-1H-isochromene-6-carbonyl)-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
The InChIKey is WULDMCJMLBLGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O5/c21-14(10-1-2-11-8-25-4-3-9(11)5-10)19-7-13-17-18-16(24)20(13)6-12(19)15(22)23/h1-2,5,12H,3-4,6-8H2,(H,18,24)(H,22,23).
What are the key properties of 7-(3,4-dihydro-1H-isochromene-6-carbonyl)-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
7-(3,4-dihydro-1H-isochromene-6-carbonyl)-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid has a molecular weight of 344.33 g/mol, XLogP of -0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dihydro-1H-isochromene-6-carbonyl)-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 146136015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).