4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)thiane-4-carboxylic acid

C11H15N3O2S — CID 82381823

IUPAC4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)thiane-4-carboxylic acid
SMILESO=C(O)C1(c2nnc3n2CCC3)CCSCC1
InChIInChI=1S/C11H15N3O2S/c15-10(16)11(3-6-17-7-4-11)9-13-12-8-2-1-5-14(8)9/h1-7H2,(H,15,16)
InChIKeyNUFAZJYVACYPQD-UHFFFAOYSA-N
MW253.33 g/mol
LogP1.07
Rot. Bonds2

About 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)thiane-4-carboxylic acid

4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)thiane-4-carboxylic acid (PubChem CID 82381823) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)thiane-4-carboxylic acid.

Molecular Properties

Compound Name4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)thiane-4-carboxylic acid
PubChem CID82381823
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)thiane-4-carboxylic acid
SMILESO=C(O)C1(c2nnc3n2CCC3)CCSCC1
InChIInChI=1S/C11H15N3O2S/c15-10(16)11(3-6-17-7-4-11)9-13-12-8-2-1-5-14(8)9/h1-7H2,(H,15,16)
InChIKeyNUFAZJYVACYPQD-UHFFFAOYSA-N
XLogP1.07
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)thiane-4-carboxylic acid?
The IUPAC name of 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)thiane-4-carboxylic acid (CID 82381823) is 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)thiane-4-carboxylic acid.
What is the SMILES notation for 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)thiane-4-carboxylic acid?
The canonical SMILES for 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)thiane-4-carboxylic acid is O=C(O)C1(c2nnc3n2CCC3)CCSCC1.
What is the InChIKey of 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)thiane-4-carboxylic acid?
The InChIKey is NUFAZJYVACYPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c15-10(16)11(3-6-17-7-4-11)9-13-12-8-2-1-5-14(8)9/h1-7H2,(H,15,16).
What are the key properties of 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)thiane-4-carboxylic acid?
4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)thiane-4-carboxylic acid has a molecular weight of 253.33 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)thiane-4-carboxylic acid is sourced from PubChem (CID 82381823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).