1-(4-chlorophenyl)-3-[5-(4-methoxyanilino)-1H-1,2,4-triazol-3-yl]urea

C16H15ClN6O2 — CID 2747533

IUPAC1-(4-chlorophenyl)-3-[5-(4-methoxyanilino)-1H-1,2,4-triazol-3-yl]urea
SMILESCOc1ccc(Nc2nc(NC(=O)Nc3ccc(Cl)cc3)n[nH]2)cc1
InChIInChI=1S/C16H15ClN6O2/c1-25-13-8-6-11(7-9-13)18-14-20-15(23-22-14)21-16(24)19-12-4-2-10(17)3-5-12/h2-9H,1H3,(H4,18,19,20,21,22,23,24)
InChIKeyLSIWSDGWXYMLHE-UHFFFAOYSA-N
MW358.79 g/mol
LogP3.85
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[5-(4-methoxyanilino)-1H-1,2,4-triazol-3-yl]urea

1-(4-chlorophenyl)-3-[5-(4-methoxyanilino)-1H-1,2,4-triazol-3-yl]urea (PubChem CID 2747533) has the molecular formula C16H15ClN6O2 and a molecular weight of 358.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[5-(4-methoxyanilino)-1H-1,2,4-triazol-3-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[5-(4-methoxyanilino)-1H-1,2,4-triazol-3-yl]urea
PubChem CID2747533
Molecular FormulaC16H15ClN6O2
Molecular Weight358.79 g/mol
Exact Mass358.09
IUPAC Name1-(4-chlorophenyl)-3-[5-(4-methoxyanilino)-1H-1,2,4-triazol-3-yl]urea
SMILESCOc1ccc(Nc2nc(NC(=O)Nc3ccc(Cl)cc3)n[nH]2)cc1
InChIInChI=1S/C16H15ClN6O2/c1-25-13-8-6-11(7-9-13)18-14-20-15(23-22-14)21-16(24)19-12-4-2-10(17)3-5-12/h2-9H,1H3,(H4,18,19,20,21,22,23,24)
InChIKeyLSIWSDGWXYMLHE-UHFFFAOYSA-N
XLogP3.85
TPSA103.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.79
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-(4-chlorophenyl)-3-[5-(4-methoxyanilino)-1H-1,2,4-triazol-3-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[5-(4-methoxyanilino)-1H-1,2,4-triazol-3-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[5-(4-methoxyanilino)-1H-1,2,4-triazol-3-yl]urea (CID 2747533) is 1-(4-chlorophenyl)-3-[5-(4-methoxyanilino)-1H-1,2,4-triazol-3-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[5-(4-methoxyanilino)-1H-1,2,4-triazol-3-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[5-(4-methoxyanilino)-1H-1,2,4-triazol-3-yl]urea is COc1ccc(Nc2nc(NC(=O)Nc3ccc(Cl)cc3)n[nH]2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[5-(4-methoxyanilino)-1H-1,2,4-triazol-3-yl]urea?
The InChIKey is LSIWSDGWXYMLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6O2/c1-25-13-8-6-11(7-9-13)18-14-20-15(23-22-14)21-16(24)19-12-4-2-10(17)3-5-12/h2-9H,1H3,(H4,18,19,20,21,22,23,24).
What are the key properties of 1-(4-chlorophenyl)-3-[5-(4-methoxyanilino)-1H-1,2,4-triazol-3-yl]urea?
1-(4-chlorophenyl)-3-[5-(4-methoxyanilino)-1H-1,2,4-triazol-3-yl]urea has a molecular weight of 358.79 g/mol, XLogP of 3.85, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[5-(4-methoxyanilino)-1H-1,2,4-triazol-3-yl]urea is sourced from PubChem (CID 2747533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).