1-(2,4-dimethylphenyl)-3-(1,2,4-triazol-4-yl)urea

C11H13N5O — CID 24818641

IUPAC1-(2,4-dimethylphenyl)-3-(1,2,4-triazol-4-yl)urea
SMILESCc1ccc(NC(=O)Nn2cnnc2)c(C)c1
InChIInChI=1S/C11H13N5O/c1-8-3-4-10(9(2)5-8)14-11(17)15-16-6-12-13-7-16/h3-7H,1-2H3,(H2,14,15,17)
InChIKeyLZLBTHDABYEIBC-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.67
Rot. Bonds2

About 1-(2,4-dimethylphenyl)-3-(1,2,4-triazol-4-yl)urea

1-(2,4-dimethylphenyl)-3-(1,2,4-triazol-4-yl)urea (PubChem CID 24818641) has the molecular formula C11H13N5O and a molecular weight of 231.26 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-(1,2,4-triazol-4-yl)urea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-(1,2,4-triazol-4-yl)urea
PubChem CID24818641
Molecular FormulaC11H13N5O
Molecular Weight231.26 g/mol
Exact Mass231.11
IUPAC Name1-(2,4-dimethylphenyl)-3-(1,2,4-triazol-4-yl)urea
SMILESCc1ccc(NC(=O)Nn2cnnc2)c(C)c1
InChIInChI=1S/C11H13N5O/c1-8-3-4-10(9(2)5-8)14-11(17)15-16-6-12-13-7-16/h3-7H,1-2H3,(H2,14,15,17)
InChIKeyLZLBTHDABYEIBC-UHFFFAOYSA-N
XLogP1.67
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-(1,2,4-triazol-4-yl)urea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-(1,2,4-triazol-4-yl)urea (CID 24818641) is 1-(2,4-dimethylphenyl)-3-(1,2,4-triazol-4-yl)urea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-(1,2,4-triazol-4-yl)urea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-(1,2,4-triazol-4-yl)urea is Cc1ccc(NC(=O)Nn2cnnc2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-(1,2,4-triazol-4-yl)urea?
The InChIKey is LZLBTHDABYEIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O/c1-8-3-4-10(9(2)5-8)14-11(17)15-16-6-12-13-7-16/h3-7H,1-2H3,(H2,14,15,17).
What are the key properties of 1-(2,4-dimethylphenyl)-3-(1,2,4-triazol-4-yl)urea?
1-(2,4-dimethylphenyl)-3-(1,2,4-triazol-4-yl)urea has a molecular weight of 231.26 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-(1,2,4-triazol-4-yl)urea is sourced from PubChem (CID 24818641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).