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

C20H23N5O — CID 122455309

IUPAC1-[4-(4-butyltriazol-1-yl)phenyl]-3-(2-methylphenyl)urea
SMILESCCCCc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1
InChIInChI=1S/C20H23N5O/c1-3-4-8-17-14-25(24-23-17)18-12-10-16(11-13-18)21-20(26)22-19-9-6-5-7-15(19)2/h5-7,9-14H,3-4,8H2,1-2H3,(H2,21,22,26)
InChIKeyLZPQWTRWEKFHPZ-UHFFFAOYSA-N
MW349.44 g/mol
LogP4.56
Rot. Bonds6

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

1-[4-(4-butyltriazol-1-yl)phenyl]-3-(2-methylphenyl)urea (PubChem CID 122455309) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(4-butyltriazol-1-yl)phenyl]-3-(2-methylphenyl)urea
PubChem CID122455309
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name1-[4-(4-butyltriazol-1-yl)phenyl]-3-(2-methylphenyl)urea
SMILESCCCCc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1
InChIInChI=1S/C20H23N5O/c1-3-4-8-17-14-25(24-23-17)18-12-10-16(11-13-18)21-20(26)22-19-9-6-5-7-15(19)2/h5-7,9-14H,3-4,8H2,1-2H3,(H2,21,22,26)
InChIKeyLZPQWTRWEKFHPZ-UHFFFAOYSA-N
XLogP4.56
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(2-methylphenyl)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-(4-butyltriazol-1-yl)phenyl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(2-methylphenyl)urea (CID 122455309) is 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(2-methylphenyl)urea is CCCCc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1.
What is the InChIKey of 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(2-methylphenyl)urea?
The InChIKey is LZPQWTRWEKFHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-3-4-8-17-14-25(24-23-17)18-12-10-16(11-13-18)21-20(26)22-19-9-6-5-7-15(19)2/h5-7,9-14H,3-4,8H2,1-2H3,(H2,21,22,26).
What are the key properties of 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(2-methylphenyl)urea?
1-[4-(4-butyltriazol-1-yl)phenyl]-3-(2-methylphenyl)urea has a molecular weight of 349.44 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 122455309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).