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

C13H16N4O — CID 115058295

IUPAC2-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1ccc(-n2nc3n(c2=O)CCNCC3)cc1
InChIInChI=1S/C13H16N4O/c1-10-2-4-11(5-3-10)17-13(18)16-9-8-14-7-6-12(16)15-17/h2-5,14H,6-9H2,1H3
InChIKeyJAFCESZOVWWVEG-UHFFFAOYSA-N
MW244.30 g/mol
LogP0.49
Rot. Bonds1

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

2-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 115058295) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 2-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID115058295
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name2-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1ccc(-n2nc3n(c2=O)CCNCC3)cc1
InChIInChI=1S/C13H16N4O/c1-10-2-4-11(5-3-10)17-13(18)16-9-8-14-7-6-12(16)15-17/h2-5,14H,6-9H2,1H3
InChIKeyJAFCESZOVWWVEG-UHFFFAOYSA-N
XLogP0.49
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 2-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 115058295) is 2-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 2-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 2-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is Cc1ccc(-n2nc3n(c2=O)CCNCC3)cc1.
What is the InChIKey of 2-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is JAFCESZOVWWVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-10-2-4-11(5-3-10)17-13(18)16-9-8-14-7-6-12(16)15-17/h2-5,14H,6-9H2,1H3.
What are the key properties of 2-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
2-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 244.30 g/mol, XLogP of 0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 115058295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).