1-(benzotriazole-1-carbonylamino)-3-cyclohexylurea

C14H18N6O2 — CID 71660972

IUPAC1-(benzotriazole-1-carbonylamino)-3-cyclohexylurea
SMILESO=C(NNC(=O)n1nnc2ccccc21)NC1CCCCC1
InChIInChI=1S/C14H18N6O2/c21-13(15-10-6-2-1-3-7-10)17-18-14(22)20-12-9-5-4-8-11(12)16-19-20/h4-5,8-10H,1-3,6-7H2,(H,18,22)(H2,15,17,21)
InChIKeyAXTHZAKHVSTYKI-UHFFFAOYSA-N
MW302.34 g/mol
LogP1.54
Rot. Bonds1

About 1-(benzotriazole-1-carbonylamino)-3-cyclohexylurea

1-(benzotriazole-1-carbonylamino)-3-cyclohexylurea (PubChem CID 71660972) has the molecular formula C14H18N6O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is 1-(benzotriazole-1-carbonylamino)-3-cyclohexylurea.

Molecular Properties

Compound Name1-(benzotriazole-1-carbonylamino)-3-cyclohexylurea
PubChem CID71660972
Molecular FormulaC14H18N6O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Name1-(benzotriazole-1-carbonylamino)-3-cyclohexylurea
SMILESO=C(NNC(=O)n1nnc2ccccc21)NC1CCCCC1
InChIInChI=1S/C14H18N6O2/c21-13(15-10-6-2-1-3-7-10)17-18-14(22)20-12-9-5-4-8-11(12)16-19-20/h4-5,8-10H,1-3,6-7H2,(H,18,22)(H2,15,17,21)
InChIKeyAXTHZAKHVSTYKI-UHFFFAOYSA-N
XLogP1.54
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazole-1-carbonylamino)-3-cyclohexylurea?
The IUPAC name of 1-(benzotriazole-1-carbonylamino)-3-cyclohexylurea (CID 71660972) is 1-(benzotriazole-1-carbonylamino)-3-cyclohexylurea.
What is the SMILES notation for 1-(benzotriazole-1-carbonylamino)-3-cyclohexylurea?
The canonical SMILES for 1-(benzotriazole-1-carbonylamino)-3-cyclohexylurea is O=C(NNC(=O)n1nnc2ccccc21)NC1CCCCC1.
What is the InChIKey of 1-(benzotriazole-1-carbonylamino)-3-cyclohexylurea?
The InChIKey is AXTHZAKHVSTYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O2/c21-13(15-10-6-2-1-3-7-10)17-18-14(22)20-12-9-5-4-8-11(12)16-19-20/h4-5,8-10H,1-3,6-7H2,(H,18,22)(H2,15,17,21).
What are the key properties of 1-(benzotriazole-1-carbonylamino)-3-cyclohexylurea?
1-(benzotriazole-1-carbonylamino)-3-cyclohexylurea has a molecular weight of 302.34 g/mol, XLogP of 1.54, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazole-1-carbonylamino)-3-cyclohexylurea is sourced from PubChem (CID 71660972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).