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

C12H14N4O3 — CID 91910710

IUPAC7-(2-methylfuran-3-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1occc1C(=O)N1CCc2n[nH]c(=O)n2CC1
InChIInChI=1S/C12H14N4O3/c1-8-9(3-7-19-8)11(17)15-4-2-10-13-14-12(18)16(10)6-5-15/h3,7H,2,4-6H2,1H3,(H,14,18)
InChIKeyBBCQXIPEBOOXPY-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.17
Rot. Bonds1

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

7-(2-methylfuran-3-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91910710) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 7-(2-methylfuran-3-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name7-(2-methylfuran-3-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91910710
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name7-(2-methylfuran-3-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1occc1C(=O)N1CCc2n[nH]c(=O)n2CC1
InChIInChI=1S/C12H14N4O3/c1-8-9(3-7-19-8)11(17)15-4-2-10-13-14-12(18)16(10)6-5-15/h3,7H,2,4-6H2,1H3,(H,14,18)
InChIKeyBBCQXIPEBOOXPY-UHFFFAOYSA-N
XLogP0.17
TPSA84.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methylfuran-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-(2-methylfuran-3-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91910710) is 7-(2-methylfuran-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-(2-methylfuran-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-(2-methylfuran-3-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is Cc1occc1C(=O)N1CCc2n[nH]c(=O)n2CC1.
What is the InChIKey of 7-(2-methylfuran-3-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is BBCQXIPEBOOXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-8-9(3-7-19-8)11(17)15-4-2-10-13-14-12(18)16(10)6-5-15/h3,7H,2,4-6H2,1H3,(H,14,18).
What are the key properties of 7-(2-methylfuran-3-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
7-(2-methylfuran-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 262.27 g/mol, XLogP of 0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylfuran-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 91910710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).