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

C18H31N5O2 — CID 48963497

IUPAC1-(3-cyclopentyloxypropyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
SMILESO=C(NCCCOC1CCCC1)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C18H31N5O2/c24-18(19-11-6-14-25-15-7-3-4-8-15)20-12-10-17-22-21-16-9-2-1-5-13-23(16)17/h15H,1-14H2,(H2,19,20,24)
InChIKeyYYEZUCIPBRFNLE-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.20
Rot. Bonds8

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

1-(3-cyclopentyloxypropyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea (PubChem CID 48963497) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-(3-cyclopentyloxypropyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(3-cyclopentyloxypropyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
PubChem CID48963497
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name1-(3-cyclopentyloxypropyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
SMILESO=C(NCCCOC1CCCC1)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C18H31N5O2/c24-18(19-11-6-14-25-15-7-3-4-8-15)20-12-10-17-22-21-16-9-2-1-5-13-23(16)17/h15H,1-14H2,(H2,19,20,24)
InChIKeyYYEZUCIPBRFNLE-UHFFFAOYSA-N
XLogP2.20
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopentyloxypropyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea?
The IUPAC name of 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) is 1-(3-cyclopentyloxypropyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea.
What is the SMILES notation for 1-(3-cyclopentyloxypropyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea?
The canonical SMILES for 1-(3-cyclopentyloxypropyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea is O=C(NCCCOC1CCCC1)NCCc1nnc2n1CCCCC2.
What is the InChIKey of 1-(3-cyclopentyloxypropyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea?
The InChIKey is YYEZUCIPBRFNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2/c24-18(19-11-6-14-25-15-7-3-4-8-15)20-12-10-17-22-21-16-9-2-1-5-13-23(16)17/h15H,1-14H2,(H2,19,20,24).
What are the key properties of 1-(3-cyclopentyloxypropyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea?
1-(3-cyclopentyloxypropyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea has a molecular weight of 349.48 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopentyloxypropyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea is sourced from PubChem (CID 48963497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).