N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide

C15H22N6O2 — CID 31852733

IUPACN-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESCN(Cc1cnn(C)c1)C(=O)Cn1nc2n(c1=O)CCCCC2
InChIInChI=1S/C15H22N6O2/c1-18(9-12-8-16-19(2)10-12)14(22)11-21-15(23)20-7-5-3-4-6-13(20)17-21/h8,10H,3-7,9,11H2,1-2H3
InChIKeySRGPOALDWABDHV-UHFFFAOYSA-N
MW318.38 g/mol
LogP0.16
Rot. Bonds4

About N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide

N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (PubChem CID 31852733) has the molecular formula C15H22N6O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide.

Molecular Properties

Compound NameN-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
PubChem CID31852733
Molecular FormulaC15H22N6O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC NameN-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESCN(Cc1cnn(C)c1)C(=O)Cn1nc2n(c1=O)CCCCC2
InChIInChI=1S/C15H22N6O2/c1-18(9-12-8-16-19(2)10-12)14(22)11-21-15(23)20-7-5-3-4-6-13(20)17-21/h8,10H,3-7,9,11H2,1-2H3
InChIKeySRGPOALDWABDHV-UHFFFAOYSA-N
XLogP0.16
TPSA77.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The IUPAC name of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (CID 31852733) is N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide.
What is the SMILES notation for N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The canonical SMILES for N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide is CN(Cc1cnn(C)c1)C(=O)Cn1nc2n(c1=O)CCCCC2.
What is the InChIKey of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The InChIKey is SRGPOALDWABDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O2/c1-18(9-12-8-16-19(2)10-12)14(22)11-21-15(23)20-7-5-3-4-6-13(20)17-21/h8,10H,3-7,9,11H2,1-2H3.
What are the key properties of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide has a molecular weight of 318.38 g/mol, XLogP of 0.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide is sourced from PubChem (CID 31852733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).