1-[2-(cyclohexen-1-yl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea

C16H25N5O — CID 47045763

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
SMILESO=C(NCCC1=CCCCC1)NCc1nnc2n1CCCC2
InChIInChI=1S/C16H25N5O/c22-16(17-10-9-13-6-2-1-3-7-13)18-12-15-20-19-14-8-4-5-11-21(14)15/h6H,1-5,7-12H2,(H2,17,18,22)
InChIKeyHYWMXQMNIROHCY-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.30
Rot. Bonds5

About 1-[2-(cyclohexen-1-yl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea

1-[2-(cyclohexen-1-yl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea (PubChem CID 47045763) has the molecular formula C16H25N5O and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
PubChem CID47045763
Molecular FormulaC16H25N5O
Molecular Weight303.41 g/mol
Exact Mass303.21
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
SMILESO=C(NCCC1=CCCCC1)NCc1nnc2n1CCCC2
InChIInChI=1S/C16H25N5O/c22-16(17-10-9-13-6-2-1-3-7-13)18-12-15-20-19-14-8-4-5-11-21(14)15/h6H,1-5,7-12H2,(H2,17,18,22)
InChIKeyHYWMXQMNIROHCY-UHFFFAOYSA-N
XLogP2.30
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(cyclohexen-1-yl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea (CID 47045763) is 1-[2-(cyclohexen-1-yl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea is O=C(NCCC1=CCCCC1)NCc1nnc2n1CCCC2.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea?
The InChIKey is HYWMXQMNIROHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O/c22-16(17-10-9-13-6-2-1-3-7-13)18-12-15-20-19-14-8-4-5-11-21(14)15/h6H,1-5,7-12H2,(H2,17,18,22).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea?
1-[2-(cyclohexen-1-yl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea has a molecular weight of 303.41 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea is sourced from PubChem (CID 47045763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).