(E)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-enoic acid

C9H12N4O2 — CID 64577074

IUPAC(E)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-enoic acid
SMILESO=C(O)/C=C/CN1CCn2cnnc2C1
InChIInChI=1S/C9H12N4O2/c14-9(15)2-1-3-12-4-5-13-7-10-11-8(13)6-12/h1-2,7H,3-6H2,(H,14,15)/b2-1+
InChIKeyYUWOJJZHGKIHKF-OWOJBTEDSA-N
MW208.22 g/mol
LogP-0.27
Rot. Bonds3

About (E)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-enoic acid

(E)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-enoic acid (PubChem CID 64577074) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is (E)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-enoic acid
PubChem CID64577074
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Name(E)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-enoic acid
SMILESO=C(O)/C=C/CN1CCn2cnnc2C1
InChIInChI=1S/C9H12N4O2/c14-9(15)2-1-3-12-4-5-13-7-10-11-8(13)6-12/h1-2,7H,3-6H2,(H,14,15)/b2-1+
InChIKeyYUWOJJZHGKIHKF-OWOJBTEDSA-N
XLogP-0.27
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-enoic acid (CID 64577074) is (E)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-enoic acid is O=C(O)/C=C/CN1CCn2cnnc2C1.
What is the InChIKey of (E)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-enoic acid?
The InChIKey is YUWOJJZHGKIHKF-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H12N4O2/c14-9(15)2-1-3-12-4-5-13-7-10-11-8(13)6-12/h1-2,7H,3-6H2,(H,14,15)/b2-1+.
What are the key properties of (E)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-enoic acid?
(E)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-enoic acid has a molecular weight of 208.22 g/mol, XLogP of -0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-enoic acid is sourced from PubChem (CID 64577074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).