7-(thiophene-3-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

C11H12N4O2S — CID 91922352

IUPAC7-(thiophene-3-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESO=C(c1ccsc1)N1CCc2n[nH]c(=O)n2CC1
InChIInChI=1S/C11H12N4O2S/c16-10(8-2-6-18-7-8)14-3-1-9-12-13-11(17)15(9)5-4-14/h2,6-7H,1,3-5H2,(H,13,17)
InChIKeyABSUBHNLRSLBNP-UHFFFAOYSA-N
MW264.31 g/mol
LogP0.33
Rot. Bonds1

About 7-(thiophene-3-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

7-(thiophene-3-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91922352) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 7-(thiophene-3-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name7-(thiophene-3-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91922352
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name7-(thiophene-3-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESO=C(c1ccsc1)N1CCc2n[nH]c(=O)n2CC1
InChIInChI=1S/C11H12N4O2S/c16-10(8-2-6-18-7-8)14-3-1-9-12-13-11(17)15(9)5-4-14/h2,6-7H,1,3-5H2,(H,13,17)
InChIKeyABSUBHNLRSLBNP-UHFFFAOYSA-N
XLogP0.33
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(thiophene-3-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 7-(thiophene-3-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91922352) is 7-(thiophene-3-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 7-(thiophene-3-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 7-(thiophene-3-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is O=C(c1ccsc1)N1CCc2n[nH]c(=O)n2CC1.
What is the InChIKey of 7-(thiophene-3-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is ABSUBHNLRSLBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c16-10(8-2-6-18-7-8)14-3-1-9-12-13-11(17)15(9)5-4-14/h2,6-7H,1,3-5H2,(H,13,17).
What are the key properties of 7-(thiophene-3-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
7-(thiophene-3-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 264.31 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(thiophene-3-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91922352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).