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

C17H22N4O4 — CID 128884766

IUPAC7-(adamantane-2-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)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H22N4O4/c22-15(14-10-2-8-1-9(4-10)5-11(14)3-8)20-7-13-18-19-17(25)21(13)6-12(20)16(23)24/h8-12,14H,1-7H2,(H,19,25)(H,23,24)
InChIKeyMLLQTFMKATWIPP-UHFFFAOYSA-N
MW346.39 g/mol
LogP0.44
Rot. Bonds2

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

7-(adamantane-2-carbonyl)-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid (PubChem CID 128884766) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 7-(adamantane-2-carbonyl)-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name7-(adamantane-2-carbonyl)-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
PubChem CID128884766
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name7-(adamantane-2-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)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H22N4O4/c22-15(14-10-2-8-1-9(4-10)5-11(14)3-8)20-7-13-18-19-17(25)21(13)6-12(20)16(23)24/h8-12,14H,1-7H2,(H,19,25)(H,23,24)
InChIKeyMLLQTFMKATWIPP-UHFFFAOYSA-N
XLogP0.44
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(adamantane-2-carbonyl)-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
The IUPAC name of 7-(adamantane-2-carbonyl)-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid (CID 128884766) is 7-(adamantane-2-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-(adamantane-2-carbonyl)-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
The canonical SMILES for 7-(adamantane-2-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)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 7-(adamantane-2-carbonyl)-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
The InChIKey is MLLQTFMKATWIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c22-15(14-10-2-8-1-9(4-10)5-11(14)3-8)20-7-13-18-19-17(25)21(13)6-12(20)16(23)24/h8-12,14H,1-7H2,(H,19,25)(H,23,24).
What are the key properties of 7-(adamantane-2-carbonyl)-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
7-(adamantane-2-carbonyl)-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid has a molecular weight of 346.39 g/mol, XLogP of 0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(adamantane-2-carbonyl)-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 128884766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).