2-(3-cyclopropyl-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)acetic acid

C13H12N4O2S2 — CID 45444828

IUPAC2-(3-cyclopropyl-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)acetic acid
SMILESO=C(O)CC1Sc2nnc(C3CC3)n2N=C1c1cccs1
InChIInChI=1S/C13H12N4O2S2/c18-10(19)6-9-11(8-2-1-5-20-8)16-17-12(7-3-4-7)14-15-13(17)21-9/h1-2,5,7,9H,3-4,6H2,(H,18,19)
InChIKeyCYPWZBMNLBPEJQ-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.42
Rot. Bonds4

About 2-(3-cyclopropyl-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)acetic acid

2-(3-cyclopropyl-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)acetic acid (PubChem CID 45444828) has the molecular formula C13H12N4O2S2 and a molecular weight of 320.40 g/mol. Its IUPAC name is 2-(3-cyclopropyl-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)acetic acid.

Molecular Properties

Compound Name2-(3-cyclopropyl-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)acetic acid
PubChem CID45444828
Molecular FormulaC13H12N4O2S2
Molecular Weight320.40 g/mol
Exact Mass320.04
IUPAC Name2-(3-cyclopropyl-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)acetic acid
SMILESO=C(O)CC1Sc2nnc(C3CC3)n2N=C1c1cccs1
InChIInChI=1S/C13H12N4O2S2/c18-10(19)6-9-11(8-2-1-5-20-8)16-17-12(7-3-4-7)14-15-13(17)21-9/h1-2,5,7,9H,3-4,6H2,(H,18,19)
InChIKeyCYPWZBMNLBPEJQ-UHFFFAOYSA-N
XLogP2.42
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropyl-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)acetic acid?
The IUPAC name of 2-(3-cyclopropyl-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)acetic acid (CID 45444828) is 2-(3-cyclopropyl-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)acetic acid.
What is the SMILES notation for 2-(3-cyclopropyl-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)acetic acid?
The canonical SMILES for 2-(3-cyclopropyl-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)acetic acid is O=C(O)CC1Sc2nnc(C3CC3)n2N=C1c1cccs1.
What is the InChIKey of 2-(3-cyclopropyl-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)acetic acid?
The InChIKey is CYPWZBMNLBPEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S2/c18-10(19)6-9-11(8-2-1-5-20-8)16-17-12(7-3-4-7)14-15-13(17)21-9/h1-2,5,7,9H,3-4,6H2,(H,18,19).
What are the key properties of 2-(3-cyclopropyl-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)acetic acid?
2-(3-cyclopropyl-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)acetic acid has a molecular weight of 320.40 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropyl-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)acetic acid is sourced from PubChem (CID 45444828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).