1-[[2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetyl]amino]-3-hexylurea

C23H26Cl2N6O2 — CID 59363165

IUPAC1-[[2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetyl]amino]-3-hexylurea
SMILESCCCCCCNC(=O)NNC(=O)Cn1nnc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H26Cl2N6O2/c1-2-3-4-5-14-26-23(33)29-27-20(32)15-31-22(17-8-12-19(25)13-9-17)21(28-30-31)16-6-10-18(24)11-7-16/h6-13H,2-5,14-15H2,1H3,(H,27,32)(H2,26,29,33)
InChIKeyFKXZFLCCLPQHFL-UHFFFAOYSA-N
MW489.41 g/mol
LogP4.83
Rot. Bonds9

About 1-[[2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetyl]amino]-3-hexylurea

1-[[2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetyl]amino]-3-hexylurea (PubChem CID 59363165) has the molecular formula C23H26Cl2N6O2 and a molecular weight of 489.41 g/mol. Its IUPAC name is 1-[[2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetyl]amino]-3-hexylurea.

Molecular Properties

Compound Name1-[[2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetyl]amino]-3-hexylurea
PubChem CID59363165
Molecular FormulaC23H26Cl2N6O2
Molecular Weight489.41 g/mol
Exact Mass488.15
IUPAC Name1-[[2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetyl]amino]-3-hexylurea
SMILESCCCCCCNC(=O)NNC(=O)Cn1nnc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H26Cl2N6O2/c1-2-3-4-5-14-26-23(33)29-27-20(32)15-31-22(17-8-12-19(25)13-9-17)21(28-30-31)16-6-10-18(24)11-7-16/h6-13H,2-5,14-15H2,1H3,(H,27,32)(H2,26,29,33)
InChIKeyFKXZFLCCLPQHFL-UHFFFAOYSA-N
XLogP4.83
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[[2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetyl]amino]-3-hexylurea 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-[[2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetyl]amino]-3-hexylurea?
The IUPAC name of 1-[[2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetyl]amino]-3-hexylurea (CID 59363165) is 1-[[2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetyl]amino]-3-hexylurea.
What is the SMILES notation for 1-[[2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetyl]amino]-3-hexylurea?
The canonical SMILES for 1-[[2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetyl]amino]-3-hexylurea is CCCCCCNC(=O)NNC(=O)Cn1nnc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[[2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetyl]amino]-3-hexylurea?
The InChIKey is FKXZFLCCLPQHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N6O2/c1-2-3-4-5-14-26-23(33)29-27-20(32)15-31-22(17-8-12-19(25)13-9-17)21(28-30-31)16-6-10-18(24)11-7-16/h6-13H,2-5,14-15H2,1H3,(H,27,32)(H2,26,29,33).
What are the key properties of 1-[[2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetyl]amino]-3-hexylurea?
1-[[2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetyl]amino]-3-hexylurea has a molecular weight of 489.41 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetyl]amino]-3-hexylurea is sourced from PubChem (CID 59363165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).