7-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid

C16H21N5O2S — CID 122046659

IUPAC7-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
SMILESCc1nnc2n1CC(C(=O)O)N(Cc1cnc(C3CCCC3)s1)C2
InChIInChI=1S/C16H21N5O2S/c1-10-18-19-14-9-20(13(16(22)23)8-21(10)14)7-12-6-17-15(24-12)11-4-2-3-5-11/h6,11,13H,2-5,7-9H2,1H3,(H,22,23)
InChIKeyHVDCGSLJXIYYFJ-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.17
Rot. Bonds4

About 7-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid

7-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid (PubChem CID 122046659) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 7-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name7-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
PubChem CID122046659
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name7-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
SMILESCc1nnc2n1CC(C(=O)O)N(Cc1cnc(C3CCCC3)s1)C2
InChIInChI=1S/C16H21N5O2S/c1-10-18-19-14-9-20(13(16(22)23)8-21(10)14)7-12-6-17-15(24-12)11-4-2-3-5-11/h6,11,13H,2-5,7-9H2,1H3,(H,22,23)
InChIKeyHVDCGSLJXIYYFJ-UHFFFAOYSA-N
XLogP2.17
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
The IUPAC name of 7-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid (CID 122046659) is 7-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid.
What is the SMILES notation for 7-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
The canonical SMILES for 7-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid is Cc1nnc2n1CC(C(=O)O)N(Cc1cnc(C3CCCC3)s1)C2.
What is the InChIKey of 7-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
The InChIKey is HVDCGSLJXIYYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-10-18-19-14-9-20(13(16(22)23)8-21(10)14)7-12-6-17-15(24-12)11-4-2-3-5-11/h6,11,13H,2-5,7-9H2,1H3,(H,22,23).
What are the key properties of 7-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
7-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid has a molecular weight of 347.44 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 122046659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).