1-[(3,4-dichlorophenyl)methyl]-N-(5-formyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxamide

C15H11Cl2N5O2S — CID 42605984

IUPAC1-[(3,4-dichlorophenyl)methyl]-N-(5-formyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ncc(C=O)s2)nnn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H11Cl2N5O2S/c1-8-13(14(24)19-15-18-5-10(7-23)25-15)20-21-22(8)6-9-2-3-11(16)12(17)4-9/h2-5,7H,6H2,1H3,(H,18,19,24)
InChIKeyUXTIQTWACPISAD-UHFFFAOYSA-N
MW396.26 g/mol
LogP3.46
Rot. Bonds5

About 1-[(3,4-dichlorophenyl)methyl]-N-(5-formyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxamide

1-[(3,4-dichlorophenyl)methyl]-N-(5-formyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxamide (PubChem CID 42605984) has the molecular formula C15H11Cl2N5O2S and a molecular weight of 396.26 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-N-(5-formyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-N-(5-formyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxamide
PubChem CID42605984
Molecular FormulaC15H11Cl2N5O2S
Molecular Weight396.26 g/mol
Exact Mass395.00
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-N-(5-formyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ncc(C=O)s2)nnn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H11Cl2N5O2S/c1-8-13(14(24)19-15-18-5-10(7-23)25-15)20-21-22(8)6-9-2-3-11(16)12(17)4-9/h2-5,7H,6H2,1H3,(H,18,19,24)
InChIKeyUXTIQTWACPISAD-UHFFFAOYSA-N
XLogP3.46
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1-[(3,4-dichlorophenyl)methyl]-N-(5-formyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxamide 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-[(3,4-dichlorophenyl)methyl]-N-(5-formyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-N-(5-formyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxamide (CID 42605984) is 1-[(3,4-dichlorophenyl)methyl]-N-(5-formyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-N-(5-formyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-N-(5-formyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxamide is Cc1c(C(=O)Nc2ncc(C=O)s2)nnn1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-N-(5-formyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxamide?
The InChIKey is UXTIQTWACPISAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N5O2S/c1-8-13(14(24)19-15-18-5-10(7-23)25-15)20-21-22(8)6-9-2-3-11(16)12(17)4-9/h2-5,7H,6H2,1H3,(H,18,19,24).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-N-(5-formyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxamide?
1-[(3,4-dichlorophenyl)methyl]-N-(5-formyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxamide has a molecular weight of 396.26 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-N-(5-formyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 42605984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).