1-[2-(cyclohexen-1-yl)ethyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea

C15H23N5O — CID 51075235

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
SMILESO=C(NCCC1=CCCCC1)NCc1nnc2n1CCC2
InChIInChI=1S/C15H23N5O/c21-15(16-9-8-12-5-2-1-3-6-12)17-11-14-19-18-13-7-4-10-20(13)14/h5H,1-4,6-11H2,(H2,16,17,21)
InChIKeyIEDUYVNCMWMPPT-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.91
Rot. Bonds5

About 1-[2-(cyclohexen-1-yl)ethyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea

1-[2-(cyclohexen-1-yl)ethyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea (PubChem CID 51075235) has the molecular formula C15H23N5O and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
PubChem CID51075235
Molecular FormulaC15H23N5O
Molecular Weight289.38 g/mol
Exact Mass289.19
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
SMILESO=C(NCCC1=CCCCC1)NCc1nnc2n1CCC2
InChIInChI=1S/C15H23N5O/c21-15(16-9-8-12-5-2-1-3-6-12)17-11-14-19-18-13-7-4-10-20(13)14/h5H,1-4,6-11H2,(H2,16,17,21)
InChIKeyIEDUYVNCMWMPPT-UHFFFAOYSA-N
XLogP1.91
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.91
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-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-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-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea (CID 51075235) is 1-[2-(cyclohexen-1-yl)ethyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea is O=C(NCCC1=CCCCC1)NCc1nnc2n1CCC2.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea?
The InChIKey is IEDUYVNCMWMPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O/c21-15(16-9-8-12-5-2-1-3-6-12)17-11-14-19-18-13-7-4-10-20(13)14/h5H,1-4,6-11H2,(H2,16,17,21).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea?
1-[2-(cyclohexen-1-yl)ethyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea has a molecular weight of 289.38 g/mol, XLogP of 1.91, 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-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea is sourced from PubChem (CID 51075235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).