3-(1-methylbenzotriazol-5-yl)-1-phenyl-1-prop-2-enylurea

C17H17N5O — CID 894456

IUPAC3-(1-methylbenzotriazol-5-yl)-1-phenyl-1-prop-2-enylurea
SMILESC=CCN(C(=O)Nc1ccc2c(c1)nnn2C)c1ccccc1
InChIInChI=1S/C17H17N5O/c1-3-11-22(14-7-5-4-6-8-14)17(23)18-13-9-10-16-15(12-13)19-20-21(16)2/h3-10,12H,1,11H2,2H3,(H,18,23)
InChIKeyOFMZKDOVFDMPIP-UHFFFAOYSA-N
MW307.36 g/mol
LogP3.19
Rot. Bonds4

About 3-(1-methylbenzotriazol-5-yl)-1-phenyl-1-prop-2-enylurea

3-(1-methylbenzotriazol-5-yl)-1-phenyl-1-prop-2-enylurea (PubChem CID 894456) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is 3-(1-methylbenzotriazol-5-yl)-1-phenyl-1-prop-2-enylurea.

Molecular Properties

Compound Name3-(1-methylbenzotriazol-5-yl)-1-phenyl-1-prop-2-enylurea
PubChem CID894456
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name3-(1-methylbenzotriazol-5-yl)-1-phenyl-1-prop-2-enylurea
SMILESC=CCN(C(=O)Nc1ccc2c(c1)nnn2C)c1ccccc1
InChIInChI=1S/C17H17N5O/c1-3-11-22(14-7-5-4-6-8-14)17(23)18-13-9-10-16-15(12-13)19-20-21(16)2/h3-10,12H,1,11H2,2H3,(H,18,23)
InChIKeyOFMZKDOVFDMPIP-UHFFFAOYSA-N
XLogP3.19
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
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 3-(1-methylbenzotriazol-5-yl)-1-phenyl-1-prop-2-enylurea?
The IUPAC name of 3-(1-methylbenzotriazol-5-yl)-1-phenyl-1-prop-2-enylurea (CID 894456) is 3-(1-methylbenzotriazol-5-yl)-1-phenyl-1-prop-2-enylurea.
What is the SMILES notation for 3-(1-methylbenzotriazol-5-yl)-1-phenyl-1-prop-2-enylurea?
The canonical SMILES for 3-(1-methylbenzotriazol-5-yl)-1-phenyl-1-prop-2-enylurea is C=CCN(C(=O)Nc1ccc2c(c1)nnn2C)c1ccccc1.
What is the InChIKey of 3-(1-methylbenzotriazol-5-yl)-1-phenyl-1-prop-2-enylurea?
The InChIKey is OFMZKDOVFDMPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O/c1-3-11-22(14-7-5-4-6-8-14)17(23)18-13-9-10-16-15(12-13)19-20-21(16)2/h3-10,12H,1,11H2,2H3,(H,18,23).
What are the key properties of 3-(1-methylbenzotriazol-5-yl)-1-phenyl-1-prop-2-enylurea?
3-(1-methylbenzotriazol-5-yl)-1-phenyl-1-prop-2-enylurea has a molecular weight of 307.36 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylbenzotriazol-5-yl)-1-phenyl-1-prop-2-enylurea is sourced from PubChem (CID 894456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).