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

C14H15ClN4O3 — CID 91922362

IUPAC7-[2-(4-chlorophenoxy)acetyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESO=C(COc1ccc(Cl)cc1)N1CCc2n[nH]c(=O)n2CC1
InChIInChI=1S/C14H15ClN4O3/c15-10-1-3-11(4-2-10)22-9-13(20)18-6-5-12-16-17-14(21)19(12)8-7-18/h1-4H,5-9H2,(H,17,21)
InChIKeyVPYDLHVISRZKMM-UHFFFAOYSA-N
MW322.75 g/mol
LogP0.69
Rot. Bonds3

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

7-[2-(4-chlorophenoxy)acetyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91922362) has the molecular formula C14H15ClN4O3 and a molecular weight of 322.75 g/mol. Its IUPAC name is 7-[2-(4-chlorophenoxy)acetyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name7-[2-(4-chlorophenoxy)acetyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91922362
Molecular FormulaC14H15ClN4O3
Molecular Weight322.75 g/mol
Exact Mass322.08
IUPAC Name7-[2-(4-chlorophenoxy)acetyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESO=C(COc1ccc(Cl)cc1)N1CCc2n[nH]c(=O)n2CC1
InChIInChI=1S/C14H15ClN4O3/c15-10-1-3-11(4-2-10)22-9-13(20)18-6-5-12-16-17-14(21)19(12)8-7-18/h1-4H,5-9H2,(H,17,21)
InChIKeyVPYDLHVISRZKMM-UHFFFAOYSA-N
XLogP0.69
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-chlorophenoxy)acetyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 7-[2-(4-chlorophenoxy)acetyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91922362) is 7-[2-(4-chlorophenoxy)acetyl]-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-(4-chlorophenoxy)acetyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 7-[2-(4-chlorophenoxy)acetyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is O=C(COc1ccc(Cl)cc1)N1CCc2n[nH]c(=O)n2CC1.
What is the InChIKey of 7-[2-(4-chlorophenoxy)acetyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is VPYDLHVISRZKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O3/c15-10-1-3-11(4-2-10)22-9-13(20)18-6-5-12-16-17-14(21)19(12)8-7-18/h1-4H,5-9H2,(H,17,21).
What are the key properties of 7-[2-(4-chlorophenoxy)acetyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
7-[2-(4-chlorophenoxy)acetyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 322.75 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-chlorophenoxy)acetyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91922362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).