1-(2-methoxyethyl)-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea

C13H23N5O2 — CID 60545385

IUPAC1-(2-methoxyethyl)-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCOCCN(C)C(=O)NCc1nnc2n1CCCCC2
InChIInChI=1S/C13H23N5O2/c1-17(8-9-20-2)13(19)14-10-12-16-15-11-6-4-3-5-7-18(11)12/h3-10H2,1-2H3,(H,14,19)
InChIKeyWSUBXLLRZUIGRV-UHFFFAOYSA-N
MW281.36 g/mol
LogP0.79
Rot. Bonds5

About 1-(2-methoxyethyl)-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea

1-(2-methoxyethyl)-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (PubChem CID 60545385) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
PubChem CID60545385
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC Name1-(2-methoxyethyl)-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCOCCN(C)C(=O)NCc1nnc2n1CCCCC2
InChIInChI=1S/C13H23N5O2/c1-17(8-9-20-2)13(19)14-10-12-16-15-11-6-4-3-5-7-18(11)12/h3-10H2,1-2H3,(H,14,19)
InChIKeyWSUBXLLRZUIGRV-UHFFFAOYSA-N
XLogP0.79
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The IUPAC name of 1-(2-methoxyethyl)-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (CID 60545385) is 1-(2-methoxyethyl)-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.
What is the SMILES notation for 1-(2-methoxyethyl)-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The canonical SMILES for 1-(2-methoxyethyl)-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is COCCN(C)C(=O)NCc1nnc2n1CCCCC2.
What is the InChIKey of 1-(2-methoxyethyl)-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The InChIKey is WSUBXLLRZUIGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-17(8-9-20-2)13(19)14-10-12-16-15-11-6-4-3-5-7-18(11)12/h3-10H2,1-2H3,(H,14,19).
What are the key properties of 1-(2-methoxyethyl)-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
1-(2-methoxyethyl)-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea has a molecular weight of 281.36 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is sourced from PubChem (CID 60545385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).