1-[5-[5-[(4-chlorophenyl)methyl]thiophen-2-yl]-2H-triazol-4-yl]-N-methylmethanimine

C15H13ClN4S — CID 146557234

IUPAC1-[5-[5-[(4-chlorophenyl)methyl]thiophen-2-yl]-2H-triazol-4-yl]-N-methylmethanimine
SMILESC/N=C/c1n[nH]nc1-c1ccc(Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C15H13ClN4S/c1-17-9-13-15(19-20-18-13)14-7-6-12(21-14)8-10-2-4-11(16)5-3-10/h2-7,9H,8H2,1H3,(H,18,19,20)/b17-9+
InChIKeyLKMIKNRSFHGWNR-RQZCQDPDSA-N
MW316.82 g/mol
LogP3.83
Rot. Bonds4

About 1-[5-[5-[(4-chlorophenyl)methyl]thiophen-2-yl]-2H-triazol-4-yl]-N-methylmethanimine

1-[5-[5-[(4-chlorophenyl)methyl]thiophen-2-yl]-2H-triazol-4-yl]-N-methylmethanimine (PubChem CID 146557234) has the molecular formula C15H13ClN4S and a molecular weight of 316.82 g/mol. Its IUPAC name is 1-[5-[5-[(4-chlorophenyl)methyl]thiophen-2-yl]-2H-triazol-4-yl]-N-methylmethanimine.

Molecular Properties

Compound Name1-[5-[5-[(4-chlorophenyl)methyl]thiophen-2-yl]-2H-triazol-4-yl]-N-methylmethanimine
PubChem CID146557234
Molecular FormulaC15H13ClN4S
Molecular Weight316.82 g/mol
Exact Mass316.05
IUPAC Name1-[5-[5-[(4-chlorophenyl)methyl]thiophen-2-yl]-2H-triazol-4-yl]-N-methylmethanimine
SMILESC/N=C/c1n[nH]nc1-c1ccc(Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C15H13ClN4S/c1-17-9-13-15(19-20-18-13)14-7-6-12(21-14)8-10-2-4-11(16)5-3-10/h2-7,9H,8H2,1H3,(H,18,19,20)/b17-9+
InChIKeyLKMIKNRSFHGWNR-RQZCQDPDSA-N
XLogP3.83
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.82
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[5-[5-[(4-chlorophenyl)methyl]thiophen-2-yl]-2H-triazol-4-yl]-N-methylmethanimine 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-[5-[5-[(4-chlorophenyl)methyl]thiophen-2-yl]-2H-triazol-4-yl]-N-methylmethanimine?
The IUPAC name of 1-[5-[5-[(4-chlorophenyl)methyl]thiophen-2-yl]-2H-triazol-4-yl]-N-methylmethanimine (CID 146557234) is 1-[5-[5-[(4-chlorophenyl)methyl]thiophen-2-yl]-2H-triazol-4-yl]-N-methylmethanimine.
What is the SMILES notation for 1-[5-[5-[(4-chlorophenyl)methyl]thiophen-2-yl]-2H-triazol-4-yl]-N-methylmethanimine?
The canonical SMILES for 1-[5-[5-[(4-chlorophenyl)methyl]thiophen-2-yl]-2H-triazol-4-yl]-N-methylmethanimine is C/N=C/c1n[nH]nc1-c1ccc(Cc2ccc(Cl)cc2)s1.
What is the InChIKey of 1-[5-[5-[(4-chlorophenyl)methyl]thiophen-2-yl]-2H-triazol-4-yl]-N-methylmethanimine?
The InChIKey is LKMIKNRSFHGWNR-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H13ClN4S/c1-17-9-13-15(19-20-18-13)14-7-6-12(21-14)8-10-2-4-11(16)5-3-10/h2-7,9H,8H2,1H3,(H,18,19,20)/b17-9+.
What are the key properties of 1-[5-[5-[(4-chlorophenyl)methyl]thiophen-2-yl]-2H-triazol-4-yl]-N-methylmethanimine?
1-[5-[5-[(4-chlorophenyl)methyl]thiophen-2-yl]-2H-triazol-4-yl]-N-methylmethanimine has a molecular weight of 316.82 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[(4-chlorophenyl)methyl]thiophen-2-yl]-2H-triazol-4-yl]-N-methylmethanimine is sourced from PubChem (CID 146557234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).