7-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

C15H24N6O2 — CID 91922434

IUPAC7-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCCn1cc(CN2CCc3nn(CCOC)c(=O)n3CC2)cn1
InChIInChI=1S/C15H24N6O2/c1-3-19-12-13(10-16-19)11-18-5-4-14-17-21(8-9-23-2)15(22)20(14)7-6-18/h10,12H,3-9,11H2,1-2H3
InChIKeyTXTSONQOHWFGJB-UHFFFAOYSA-N
MW320.40 g/mol
LogP-0.03
Rot. Bonds6

About 7-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

7-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91922434) has the molecular formula C15H24N6O2 and a molecular weight of 320.40 g/mol. Its IUPAC name is 7-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name7-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91922434
Molecular FormulaC15H24N6O2
Molecular Weight320.40 g/mol
Exact Mass320.20
IUPAC Name7-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCCn1cc(CN2CCc3nn(CCOC)c(=O)n3CC2)cn1
InChIInChI=1S/C15H24N6O2/c1-3-19-12-13(10-16-19)11-18-5-4-14-17-21(8-9-23-2)15(22)20(14)7-6-18/h10,12H,3-9,11H2,1-2H3
InChIKeyTXTSONQOHWFGJB-UHFFFAOYSA-N
XLogP-0.03
TPSA70.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 7-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91922434) is 7-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 7-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 7-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is CCn1cc(CN2CCc3nn(CCOC)c(=O)n3CC2)cn1.
What is the InChIKey of 7-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is TXTSONQOHWFGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O2/c1-3-19-12-13(10-16-19)11-18-5-4-14-17-21(8-9-23-2)15(22)20(14)7-6-18/h10,12H,3-9,11H2,1-2H3.
What are the key properties of 7-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
7-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 320.40 g/mol, XLogP of -0.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91922434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).