1-(1-methylbenzotriazol-5-yl)-3-(4-methylphenyl)urea

C15H15N5O — CID 894194

IUPAC1-(1-methylbenzotriazol-5-yl)-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc3c(c2)nnn3C)cc1
InChIInChI=1S/C15H15N5O/c1-10-3-5-11(6-4-10)16-15(21)17-12-7-8-14-13(9-12)18-19-20(14)2/h3-9H,1-2H3,(H2,16,17,21)
InChIKeyOBAUWFLKGWDNJV-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.92
Rot. Bonds2

About 1-(1-methylbenzotriazol-5-yl)-3-(4-methylphenyl)urea

1-(1-methylbenzotriazol-5-yl)-3-(4-methylphenyl)urea (PubChem CID 894194) has the molecular formula C15H15N5O and a molecular weight of 281.32 g/mol. Its IUPAC name is 1-(1-methylbenzotriazol-5-yl)-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-(1-methylbenzotriazol-5-yl)-3-(4-methylphenyl)urea
PubChem CID894194
Molecular FormulaC15H15N5O
Molecular Weight281.32 g/mol
Exact Mass281.13
IUPAC Name1-(1-methylbenzotriazol-5-yl)-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc3c(c2)nnn3C)cc1
InChIInChI=1S/C15H15N5O/c1-10-3-5-11(6-4-10)16-15(21)17-12-7-8-14-13(9-12)18-19-20(14)2/h3-9H,1-2H3,(H2,16,17,21)
InChIKeyOBAUWFLKGWDNJV-UHFFFAOYSA-N
XLogP2.92
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylbenzotriazol-5-yl)-3-(4-methylphenyl)urea?
The IUPAC name of 1-(1-methylbenzotriazol-5-yl)-3-(4-methylphenyl)urea (CID 894194) is 1-(1-methylbenzotriazol-5-yl)-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-(1-methylbenzotriazol-5-yl)-3-(4-methylphenyl)urea?
The canonical SMILES for 1-(1-methylbenzotriazol-5-yl)-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2ccc3c(c2)nnn3C)cc1.
What is the InChIKey of 1-(1-methylbenzotriazol-5-yl)-3-(4-methylphenyl)urea?
The InChIKey is OBAUWFLKGWDNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O/c1-10-3-5-11(6-4-10)16-15(21)17-12-7-8-14-13(9-12)18-19-20(14)2/h3-9H,1-2H3,(H2,16,17,21).
What are the key properties of 1-(1-methylbenzotriazol-5-yl)-3-(4-methylphenyl)urea?
1-(1-methylbenzotriazol-5-yl)-3-(4-methylphenyl)urea has a molecular weight of 281.32 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylbenzotriazol-5-yl)-3-(4-methylphenyl)urea is sourced from PubChem (CID 894194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).