4-[(4-chlorophenyl)methyl]-3,5-dimethyl-1,2,4-triazole

C11H12ClN3 — CID 58259865

IUPAC4-[(4-chlorophenyl)methyl]-3,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C11H12ClN3/c1-8-13-14-9(2)15(8)7-10-3-5-11(12)6-4-10/h3-6H,7H2,1-2H3
InChIKeyVDXGAMAIEWZBOQ-UHFFFAOYSA-N
MW221.69 g/mol
LogP2.60
Rot. Bonds2

About 4-[(4-chlorophenyl)methyl]-3,5-dimethyl-1,2,4-triazole

4-[(4-chlorophenyl)methyl]-3,5-dimethyl-1,2,4-triazole (PubChem CID 58259865) has the molecular formula C11H12ClN3 and a molecular weight of 221.69 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-3,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-3,5-dimethyl-1,2,4-triazole
PubChem CID58259865
Molecular FormulaC11H12ClN3
Molecular Weight221.69 g/mol
Exact Mass221.07
IUPAC Name4-[(4-chlorophenyl)methyl]-3,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C11H12ClN3/c1-8-13-14-9(2)15(8)7-10-3-5-11(12)6-4-10/h3-6H,7H2,1-2H3
InChIKeyVDXGAMAIEWZBOQ-UHFFFAOYSA-N
XLogP2.60
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-3,5-dimethyl-1,2,4-triazole?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-3,5-dimethyl-1,2,4-triazole (CID 58259865) is 4-[(4-chlorophenyl)methyl]-3,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-3,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-3,5-dimethyl-1,2,4-triazole is Cc1nnc(C)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-3,5-dimethyl-1,2,4-triazole?
The InChIKey is VDXGAMAIEWZBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3/c1-8-13-14-9(2)15(8)7-10-3-5-11(12)6-4-10/h3-6H,7H2,1-2H3.
What are the key properties of 4-[(4-chlorophenyl)methyl]-3,5-dimethyl-1,2,4-triazole?
4-[(4-chlorophenyl)methyl]-3,5-dimethyl-1,2,4-triazole has a molecular weight of 221.69 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-3,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 58259865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).