2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)thiomorpholin-3-yl]acetic acid

C12H17N5O3S — CID 66422177

IUPAC2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)N1CCn2cnnc2C1
InChIInChI=1S/C12H17N5O3S/c18-11(19)5-9-7-21-4-3-17(9)12(20)15-1-2-16-8-13-14-10(16)6-15/h8-9H,1-7H2,(H,18,19)
InChIKeyHXSMJMBRDCEIOY-UHFFFAOYSA-N
MW311.37 g/mol
LogP0.11
Rot. Bonds2

About 2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)thiomorpholin-3-yl]acetic acid

2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)thiomorpholin-3-yl]acetic acid (PubChem CID 66422177) has the molecular formula C12H17N5O3S and a molecular weight of 311.37 g/mol. Its IUPAC name is 2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)thiomorpholin-3-yl]acetic acid
PubChem CID66422177
Molecular FormulaC12H17N5O3S
Molecular Weight311.37 g/mol
Exact Mass311.11
IUPAC Name2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)N1CCn2cnnc2C1
InChIInChI=1S/C12H17N5O3S/c18-11(19)5-9-7-21-4-3-17(9)12(20)15-1-2-16-8-13-14-10(16)6-15/h8-9H,1-7H2,(H,18,19)
InChIKeyHXSMJMBRDCEIOY-UHFFFAOYSA-N
XLogP0.11
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)thiomorpholin-3-yl]acetic acid (CID 66422177) is 2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)N1CCn2cnnc2C1.
What is the InChIKey of 2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is HXSMJMBRDCEIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3S/c18-11(19)5-9-7-21-4-3-17(9)12(20)15-1-2-16-8-13-14-10(16)6-15/h8-9H,1-7H2,(H,18,19).
What are the key properties of 2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)thiomorpholin-3-yl]acetic acid?
2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 311.37 g/mol, XLogP of 0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66422177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).