1-benzyl-5-iodo-4-phenyltriazole

C15H12IN3 — CID 11703242

IUPAC1-benzyl-5-iodo-4-phenyltriazole
SMILESIc1c(-c2ccccc2)nnn1Cc1ccccc1
InChIInChI=1S/C15H12IN3/c16-15-14(13-9-5-2-6-10-13)17-18-19(15)11-12-7-3-1-4-8-12/h1-10H,11H2
InChIKeyABOCIFSJHXMEHC-UHFFFAOYSA-N
MW361.19 g/mol
LogP3.60
Rot. Bonds3

About 1-benzyl-5-iodo-4-phenyltriazole

1-benzyl-5-iodo-4-phenyltriazole (PubChem CID 11703242) has the molecular formula C15H12IN3 and a molecular weight of 361.19 g/mol. Its IUPAC name is 1-benzyl-5-iodo-4-phenyltriazole.

Molecular Properties

Compound Name1-benzyl-5-iodo-4-phenyltriazole
PubChem CID11703242
Molecular FormulaC15H12IN3
Molecular Weight361.19 g/mol
Exact Mass361.01
IUPAC Name1-benzyl-5-iodo-4-phenyltriazole
SMILESIc1c(-c2ccccc2)nnn1Cc1ccccc1
InChIInChI=1S/C15H12IN3/c16-15-14(13-9-5-2-6-10-13)17-18-19(15)11-12-7-3-1-4-8-12/h1-10H,11H2
InChIKeyABOCIFSJHXMEHC-UHFFFAOYSA-N
XLogP3.60
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-iodo-4-phenyltriazole?
The IUPAC name of 1-benzyl-5-iodo-4-phenyltriazole (CID 11703242) is 1-benzyl-5-iodo-4-phenyltriazole.
What is the SMILES notation for 1-benzyl-5-iodo-4-phenyltriazole?
The canonical SMILES for 1-benzyl-5-iodo-4-phenyltriazole is Ic1c(-c2ccccc2)nnn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-iodo-4-phenyltriazole?
The InChIKey is ABOCIFSJHXMEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12IN3/c16-15-14(13-9-5-2-6-10-13)17-18-19(15)11-12-7-3-1-4-8-12/h1-10H,11H2.
What are the key properties of 1-benzyl-5-iodo-4-phenyltriazole?
1-benzyl-5-iodo-4-phenyltriazole has a molecular weight of 361.19 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-iodo-4-phenyltriazole is sourced from PubChem (CID 11703242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).