4-(chloromethyl)-5-(4-chlorophenyl)-1-(4-methylphenyl)triazole

C16H13Cl2N3 — CID 56769724

IUPAC4-(chloromethyl)-5-(4-chlorophenyl)-1-(4-methylphenyl)triazole
SMILESCc1ccc(-n2nnc(CCl)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H13Cl2N3/c1-11-2-8-14(9-3-11)21-16(15(10-17)19-20-21)12-4-6-13(18)7-5-12/h2-9H,10H2,1H3
InChIKeyBGMPXYXAARGAKO-UHFFFAOYSA-N
MW318.21 g/mol
LogP4.63
Rot. Bonds3

About 4-(chloromethyl)-5-(4-chlorophenyl)-1-(4-methylphenyl)triazole

4-(chloromethyl)-5-(4-chlorophenyl)-1-(4-methylphenyl)triazole (PubChem CID 56769724) has the molecular formula C16H13Cl2N3 and a molecular weight of 318.21 g/mol. Its IUPAC name is 4-(chloromethyl)-5-(4-chlorophenyl)-1-(4-methylphenyl)triazole.

Molecular Properties

Compound Name4-(chloromethyl)-5-(4-chlorophenyl)-1-(4-methylphenyl)triazole
PubChem CID56769724
Molecular FormulaC16H13Cl2N3
Molecular Weight318.21 g/mol
Exact Mass317.05
IUPAC Name4-(chloromethyl)-5-(4-chlorophenyl)-1-(4-methylphenyl)triazole
SMILESCc1ccc(-n2nnc(CCl)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H13Cl2N3/c1-11-2-8-14(9-3-11)21-16(15(10-17)19-20-21)12-4-6-13(18)7-5-12/h2-9H,10H2,1H3
InChIKeyBGMPXYXAARGAKO-UHFFFAOYSA-N
XLogP4.63
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5-(4-chlorophenyl)-1-(4-methylphenyl)triazole?
The IUPAC name of 4-(chloromethyl)-5-(4-chlorophenyl)-1-(4-methylphenyl)triazole (CID 56769724) is 4-(chloromethyl)-5-(4-chlorophenyl)-1-(4-methylphenyl)triazole.
What is the SMILES notation for 4-(chloromethyl)-5-(4-chlorophenyl)-1-(4-methylphenyl)triazole?
The canonical SMILES for 4-(chloromethyl)-5-(4-chlorophenyl)-1-(4-methylphenyl)triazole is Cc1ccc(-n2nnc(CCl)c2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-(chloromethyl)-5-(4-chlorophenyl)-1-(4-methylphenyl)triazole?
The InChIKey is BGMPXYXAARGAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3/c1-11-2-8-14(9-3-11)21-16(15(10-17)19-20-21)12-4-6-13(18)7-5-12/h2-9H,10H2,1H3.
What are the key properties of 4-(chloromethyl)-5-(4-chlorophenyl)-1-(4-methylphenyl)triazole?
4-(chloromethyl)-5-(4-chlorophenyl)-1-(4-methylphenyl)triazole has a molecular weight of 318.21 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-(4-chlorophenyl)-1-(4-methylphenyl)triazole is sourced from PubChem (CID 56769724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).