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

C16H27N5O2 — CID 51083695

IUPAC1-ethyl-1-(oxolan-3-ylmethyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCCN(CC1CCOC1)C(=O)NCc1nnc2n1CCCCC2
InChIInChI=1S/C16H27N5O2/c1-2-20(11-13-7-9-23-12-13)16(22)17-10-15-19-18-14-6-4-3-5-8-21(14)15/h13H,2-12H2,1H3,(H,17,22)
InChIKeyIPWFWSOLUWZERG-UHFFFAOYSA-N
MW321.43 g/mol
LogP1.57
Rot. Bonds5

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

1-ethyl-1-(oxolan-3-ylmethyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (PubChem CID 51083695) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 1-ethyl-1-(oxolan-3-ylmethyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-ethyl-1-(oxolan-3-ylmethyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
PubChem CID51083695
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name1-ethyl-1-(oxolan-3-ylmethyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCCN(CC1CCOC1)C(=O)NCc1nnc2n1CCCCC2
InChIInChI=1S/C16H27N5O2/c1-2-20(11-13-7-9-23-12-13)16(22)17-10-15-19-18-14-6-4-3-5-8-21(14)15/h13H,2-12H2,1H3,(H,17,22)
InChIKeyIPWFWSOLUWZERG-UHFFFAOYSA-N
XLogP1.57
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-ethyl-1-(oxolan-3-ylmethyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea with MolForge

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Related Compounds

1-cyclopropyl-1-(oxolan-3-ylmethyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 51083696
N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide
CID 75378974
1-methyl-1-(2-methylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 71936024
[(3S)-oxolan-3-yl]-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone
CID 95587846
1-[(2,2-Difluorocyclopentyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea
CID 167918625
N-{[7-(cyclohexylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}tetrahydro-3-furancarboxamide
CID 45165692
N-{[1-cyclohexyl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]methyl}urea
CID 74240676
1-Methyl-3-(4-methylpentyl)-1-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea
CID 153623565
(3R)-N-[[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
CID 42323516
(3S)-N-[[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
CID 42323525
N-(oxolan-3-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 43746960
1-(3-cyclopentyloxypropyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 48963497

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-(oxolan-3-ylmethyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The IUPAC name of 1-ethyl-1-(oxolan-3-ylmethyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (CID 51083695) is 1-ethyl-1-(oxolan-3-ylmethyl)-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-ethyl-1-(oxolan-3-ylmethyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The canonical SMILES for 1-ethyl-1-(oxolan-3-ylmethyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is CCN(CC1CCOC1)C(=O)NCc1nnc2n1CCCCC2.
What is the InChIKey of 1-ethyl-1-(oxolan-3-ylmethyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The InChIKey is IPWFWSOLUWZERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-2-20(11-13-7-9-23-12-13)16(22)17-10-15-19-18-14-6-4-3-5-8-21(14)15/h13H,2-12H2,1H3,(H,17,22).
What are the key properties of 1-ethyl-1-(oxolan-3-ylmethyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
1-ethyl-1-(oxolan-3-ylmethyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea has a molecular weight of 321.43 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-(oxolan-3-ylmethyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is sourced from PubChem (CID 51083695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).