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

C16H28N6O2 — CID 71894011

IUPAC1-(1-morpholin-4-ylpropan-2-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCC(CN1CCOCC1)NC(=O)NCc1nnc2n1CCCCC2
InChIInChI=1S/C16H28N6O2/c1-13(12-21-7-9-24-10-8-21)18-16(23)17-11-15-20-19-14-5-3-2-4-6-22(14)15/h13H,2-12H2,1H3,(H2,17,18,23)
InChIKeyVGNCFGJSTDSQEQ-UHFFFAOYSA-N
MW336.44 g/mol
LogP0.52
Rot. Bonds5

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

1-(1-morpholin-4-ylpropan-2-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (PubChem CID 71894011) has the molecular formula C16H28N6O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-(1-morpholin-4-ylpropan-2-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(1-morpholin-4-ylpropan-2-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
PubChem CID71894011
Molecular FormulaC16H28N6O2
Molecular Weight336.44 g/mol
Exact Mass336.23
IUPAC Name1-(1-morpholin-4-ylpropan-2-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCC(CN1CCOCC1)NC(=O)NCc1nnc2n1CCCCC2
InChIInChI=1S/C16H28N6O2/c1-13(12-21-7-9-24-10-8-21)18-16(23)17-11-15-20-19-14-5-3-2-4-6-22(14)15/h13H,2-12H2,1H3,(H2,17,18,23)
InChIKeyVGNCFGJSTDSQEQ-UHFFFAOYSA-N
XLogP0.52
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-morpholin-4-ylpropan-2-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The IUPAC name of 1-(1-morpholin-4-ylpropan-2-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (CID 71894011) is 1-(1-morpholin-4-ylpropan-2-yl)-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-(1-morpholin-4-ylpropan-2-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The canonical SMILES for 1-(1-morpholin-4-ylpropan-2-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is CC(CN1CCOCC1)NC(=O)NCc1nnc2n1CCCCC2.
What is the InChIKey of 1-(1-morpholin-4-ylpropan-2-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The InChIKey is VGNCFGJSTDSQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O2/c1-13(12-21-7-9-24-10-8-21)18-16(23)17-11-15-20-19-14-5-3-2-4-6-22(14)15/h13H,2-12H2,1H3,(H2,17,18,23).
What are the key properties of 1-(1-morpholin-4-ylpropan-2-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
1-(1-morpholin-4-ylpropan-2-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea has a molecular weight of 336.44 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-morpholin-4-ylpropan-2-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is sourced from PubChem (CID 71894011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).