7-[(2,5-dimethylpyrazol-3-yl)methyl-methylamino]-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one

C15H24N6O — CID 91910910

IUPAC7-[(2,5-dimethylpyrazol-3-yl)methyl-methylamino]-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESCc1cc(CN(C)C2CCc3nn(C)c(=O)n3CC2)n(C)n1
InChIInChI=1S/C15H24N6O/c1-11-9-13(19(3)16-11)10-18(2)12-5-6-14-17-20(4)15(22)21(14)8-7-12/h9,12H,5-8,10H2,1-4H3
InChIKeySCTSHDKGWLNPHF-UHFFFAOYSA-N
MW304.40 g/mol
LogP0.46
Rot. Bonds3

About 7-[(2,5-dimethylpyrazol-3-yl)methyl-methylamino]-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one

7-[(2,5-dimethylpyrazol-3-yl)methyl-methylamino]-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (PubChem CID 91910910) has the molecular formula C15H24N6O and a molecular weight of 304.40 g/mol. Its IUPAC name is 7-[(2,5-dimethylpyrazol-3-yl)methyl-methylamino]-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.

Molecular Properties

Compound Name7-[(2,5-dimethylpyrazol-3-yl)methyl-methylamino]-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
PubChem CID91910910
Molecular FormulaC15H24N6O
Molecular Weight304.40 g/mol
Exact Mass304.20
IUPAC Name7-[(2,5-dimethylpyrazol-3-yl)methyl-methylamino]-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESCc1cc(CN(C)C2CCc3nn(C)c(=O)n3CC2)n(C)n1
InChIInChI=1S/C15H24N6O/c1-11-9-13(19(3)16-11)10-18(2)12-5-6-14-17-20(4)15(22)21(14)8-7-12/h9,12H,5-8,10H2,1-4H3
InChIKeySCTSHDKGWLNPHF-UHFFFAOYSA-N
XLogP0.46
TPSA60.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[(2,5-dimethylpyrazol-3-yl)methyl-methylamino]-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,5-dimethylpyrazol-3-yl)methyl-methylamino]-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The IUPAC name of 7-[(2,5-dimethylpyrazol-3-yl)methyl-methylamino]-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (CID 91910910) is 7-[(2,5-dimethylpyrazol-3-yl)methyl-methylamino]-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.
What is the SMILES notation for 7-[(2,5-dimethylpyrazol-3-yl)methyl-methylamino]-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The canonical SMILES for 7-[(2,5-dimethylpyrazol-3-yl)methyl-methylamino]-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is Cc1cc(CN(C)C2CCc3nn(C)c(=O)n3CC2)n(C)n1.
What is the InChIKey of 7-[(2,5-dimethylpyrazol-3-yl)methyl-methylamino]-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The InChIKey is SCTSHDKGWLNPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O/c1-11-9-13(19(3)16-11)10-18(2)12-5-6-14-17-20(4)15(22)21(14)8-7-12/h9,12H,5-8,10H2,1-4H3.
What are the key properties of 7-[(2,5-dimethylpyrazol-3-yl)methyl-methylamino]-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
7-[(2,5-dimethylpyrazol-3-yl)methyl-methylamino]-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one has a molecular weight of 304.40 g/mol, XLogP of 0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,5-dimethylpyrazol-3-yl)methyl-methylamino]-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is sourced from PubChem (CID 91910910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).