1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

C14H23N5O — CID 51083393

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(NC(=O)NCCC1=CCCCC1)c1nncn1C
InChIInChI=1S/C14H23N5O/c1-11(13-18-16-10-19(13)2)17-14(20)15-9-8-12-6-4-3-5-7-12/h6,10-11H,3-5,7-9H2,1-2H3,(H2,15,17,20)
InChIKeyQHICJDBXLQOFPY-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.07
Rot. Bonds5

About 1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 51083393) has the molecular formula C14H23N5O and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID51083393
Molecular FormulaC14H23N5O
Molecular Weight277.37 g/mol
Exact Mass277.19
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(NC(=O)NCCC1=CCCCC1)c1nncn1C
InChIInChI=1S/C14H23N5O/c1-11(13-18-16-10-19(13)2)17-14(20)15-9-8-12-6-4-3-5-7-12/h6,10-11H,3-5,7-9H2,1-2H3,(H2,15,17,20)
InChIKeyQHICJDBXLQOFPY-UHFFFAOYSA-N
XLogP2.07
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (CID 51083393) is 1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is CC(NC(=O)NCCC1=CCCCC1)c1nncn1C.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is QHICJDBXLQOFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O/c1-11(13-18-16-10-19(13)2)17-14(20)15-9-8-12-6-4-3-5-7-12/h6,10-11H,3-5,7-9H2,1-2H3,(H2,15,17,20).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 277.37 g/mol, XLogP of 2.07, 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-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 51083393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).