1-(2-methylphenyl)-3-[4-(4-methyltriazol-1-yl)phenyl]urea

C17H17N5O — CID 122455312

IUPAC1-(2-methylphenyl)-3-[4-(4-methyltriazol-1-yl)phenyl]urea
SMILESCc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1
InChIInChI=1S/C17H17N5O/c1-12-5-3-4-6-16(12)19-17(23)18-14-7-9-15(10-8-14)22-11-13(2)20-21-22/h3-11H,1-2H3,(H2,18,19,23)
InChIKeyYIIUGRJFJAHCFZ-UHFFFAOYSA-N
MW307.36 g/mol
LogP3.53
Rot. Bonds3

About 1-(2-methylphenyl)-3-[4-(4-methyltriazol-1-yl)phenyl]urea

1-(2-methylphenyl)-3-[4-(4-methyltriazol-1-yl)phenyl]urea (PubChem CID 122455312) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[4-(4-methyltriazol-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[4-(4-methyltriazol-1-yl)phenyl]urea
PubChem CID122455312
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name1-(2-methylphenyl)-3-[4-(4-methyltriazol-1-yl)phenyl]urea
SMILESCc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1
InChIInChI=1S/C17H17N5O/c1-12-5-3-4-6-16(12)19-17(23)18-14-7-9-15(10-8-14)22-11-13(2)20-21-22/h3-11H,1-2H3,(H2,18,19,23)
InChIKeyYIIUGRJFJAHCFZ-UHFFFAOYSA-N
XLogP3.53
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[4-(4-methyltriazol-1-yl)phenyl]urea?
The IUPAC name of 1-(2-methylphenyl)-3-[4-(4-methyltriazol-1-yl)phenyl]urea (CID 122455312) is 1-(2-methylphenyl)-3-[4-(4-methyltriazol-1-yl)phenyl]urea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[4-(4-methyltriazol-1-yl)phenyl]urea?
The canonical SMILES for 1-(2-methylphenyl)-3-[4-(4-methyltriazol-1-yl)phenyl]urea is Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1.
What is the InChIKey of 1-(2-methylphenyl)-3-[4-(4-methyltriazol-1-yl)phenyl]urea?
The InChIKey is YIIUGRJFJAHCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O/c1-12-5-3-4-6-16(12)19-17(23)18-14-7-9-15(10-8-14)22-11-13(2)20-21-22/h3-11H,1-2H3,(H2,18,19,23).
What are the key properties of 1-(2-methylphenyl)-3-[4-(4-methyltriazol-1-yl)phenyl]urea?
1-(2-methylphenyl)-3-[4-(4-methyltriazol-1-yl)phenyl]urea has a molecular weight of 307.36 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[4-(4-methyltriazol-1-yl)phenyl]urea is sourced from PubChem (CID 122455312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).