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

C17H27N5O2 — CID 51083696

IUPAC1-cyclopropyl-1-(oxolan-3-ylmethyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESO=C(NCc1nnc2n1CCCCC2)N(CC1CCOC1)C1CC1
InChIInChI=1S/C17H27N5O2/c23-17(22(14-5-6-14)11-13-7-9-24-12-13)18-10-16-20-19-15-4-2-1-3-8-21(15)16/h13-14H,1-12H2,(H,18,23)
InChIKeyJREPYHKTZVXIKK-UHFFFAOYSA-N
MW333.44 g/mol
LogP1.72
Rot. Bonds5

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

1-cyclopropyl-1-(oxolan-3-ylmethyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (PubChem CID 51083696) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-cyclopropyl-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-cyclopropyl-1-(oxolan-3-ylmethyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
PubChem CID51083696
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name1-cyclopropyl-1-(oxolan-3-ylmethyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESO=C(NCc1nnc2n1CCCCC2)N(CC1CCOC1)C1CC1
InChIInChI=1S/C17H27N5O2/c23-17(22(14-5-6-14)11-13-7-9-24-12-13)18-10-16-20-19-15-4-2-1-3-8-21(15)16/h13-14H,1-12H2,(H,18,23)
InChIKeyJREPYHKTZVXIKK-UHFFFAOYSA-N
XLogP1.72
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-cyclopropyl-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-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
1-Cyclopropyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(oxolan-3-ylmethyl)urea
CID 71892945
N-(cyclopropylmethyl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]acetamide
CID 72129888
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
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-Cyclopropyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-3-ylmethyl)urea
CID 53497988
1-cyclopropyl-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(oxolan-3-ylmethyl)urea
CID 53500844
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 60463340
4-amino-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]oxolane-3-carboxamide
CID 66239846
1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 71922176
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 71929912

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-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-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) is 1-cyclopropyl-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-cyclopropyl-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-cyclopropyl-1-(oxolan-3-ylmethyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is O=C(NCc1nnc2n1CCCCC2)N(CC1CCOC1)C1CC1.
What is the InChIKey of 1-cyclopropyl-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 JREPYHKTZVXIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2/c23-17(22(14-5-6-14)11-13-7-9-24-12-13)18-10-16-20-19-15-4-2-1-3-8-21(15)16/h13-14H,1-12H2,(H,18,23).
What are the key properties of 1-cyclopropyl-1-(oxolan-3-ylmethyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
1-cyclopropyl-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 333.44 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-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 51083696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).