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

C10H11N5O — CID 4243595

IUPAC1-(4-methylphenyl)-3-(1,2,4-triazol-4-yl)urea
SMILESCc1ccc(NC(=O)Nn2cnnc2)cc1
InChIInChI=1S/C10H11N5O/c1-8-2-4-9(5-3-8)13-10(16)14-15-6-11-12-7-15/h2-7H,1H3,(H2,13,14,16)
InChIKeyRXLKOGAEWHHHKQ-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.36
Rot. Bonds2

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

1-(4-methylphenyl)-3-(1,2,4-triazol-4-yl)urea (PubChem CID 4243595) has the molecular formula C10H11N5O and a molecular weight of 217.23 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(1,2,4-triazol-4-yl)urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(1,2,4-triazol-4-yl)urea
PubChem CID4243595
Molecular FormulaC10H11N5O
Molecular Weight217.23 g/mol
Exact Mass217.10
IUPAC Name1-(4-methylphenyl)-3-(1,2,4-triazol-4-yl)urea
SMILESCc1ccc(NC(=O)Nn2cnnc2)cc1
InChIInChI=1S/C10H11N5O/c1-8-2-4-9(5-3-8)13-10(16)14-15-6-11-12-7-15/h2-7H,1H3,(H2,13,14,16)
InChIKeyRXLKOGAEWHHHKQ-UHFFFAOYSA-N
XLogP1.36
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-(1,2,4-triazol-4-yl)urea?
The IUPAC name of 1-(4-methylphenyl)-3-(1,2,4-triazol-4-yl)urea (CID 4243595) is 1-(4-methylphenyl)-3-(1,2,4-triazol-4-yl)urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-(1,2,4-triazol-4-yl)urea?
The canonical SMILES for 1-(4-methylphenyl)-3-(1,2,4-triazol-4-yl)urea is Cc1ccc(NC(=O)Nn2cnnc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-(1,2,4-triazol-4-yl)urea?
The InChIKey is RXLKOGAEWHHHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O/c1-8-2-4-9(5-3-8)13-10(16)14-15-6-11-12-7-15/h2-7H,1H3,(H2,13,14,16).
What are the key properties of 1-(4-methylphenyl)-3-(1,2,4-triazol-4-yl)urea?
1-(4-methylphenyl)-3-(1,2,4-triazol-4-yl)urea has a molecular weight of 217.23 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(1,2,4-triazol-4-yl)urea is sourced from PubChem (CID 4243595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).