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

C13H18N6O — CID 138005459

IUPACN-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrazol-4-yl]acetamide
SMILESCC(=O)Nc1cnn(Cc2nnc3n2CCCCC3)c1
InChIInChI=1S/C13H18N6O/c1-10(20)15-11-7-14-18(8-11)9-13-17-16-12-5-3-2-4-6-19(12)13/h7-8H,2-6,9H2,1H3,(H,15,20)
InChIKeyDMOUXDVRBBQENR-UHFFFAOYSA-N
MW274.33 g/mol
LogP1.21
Rot. Bonds3

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

N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrazol-4-yl]acetamide (PubChem CID 138005459) has the molecular formula C13H18N6O and a molecular weight of 274.33 g/mol. Its IUPAC name is N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrazol-4-yl]acetamide
PubChem CID138005459
Molecular FormulaC13H18N6O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC NameN-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrazol-4-yl]acetamide
SMILESCC(=O)Nc1cnn(Cc2nnc3n2CCCCC3)c1
InChIInChI=1S/C13H18N6O/c1-10(20)15-11-7-14-18(8-11)9-13-17-16-12-5-3-2-4-6-19(12)13/h7-8H,2-6,9H2,1H3,(H,15,20)
InChIKeyDMOUXDVRBBQENR-UHFFFAOYSA-N
XLogP1.21
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrazol-4-yl]acetamide?
The IUPAC name of N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrazol-4-yl]acetamide (CID 138005459) is N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrazol-4-yl]acetamide.
What is the SMILES notation for N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrazol-4-yl]acetamide?
The canonical SMILES for N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrazol-4-yl]acetamide is CC(=O)Nc1cnn(Cc2nnc3n2CCCCC3)c1.
What is the InChIKey of N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrazol-4-yl]acetamide?
The InChIKey is DMOUXDVRBBQENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O/c1-10(20)15-11-7-14-18(8-11)9-13-17-16-12-5-3-2-4-6-19(12)13/h7-8H,2-6,9H2,1H3,(H,15,20).
What are the key properties of N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrazol-4-yl]acetamide?
N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrazol-4-yl]acetamide has a molecular weight of 274.33 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrazol-4-yl]acetamide is sourced from PubChem (CID 138005459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).