1-[(2-iodophenyl)methyl]-4-phenyltriazole;1-(2-iodophenyl)-4-phenyltriazole

C29H22I2N6 — CID 159119376

IUPAC1-[(2-iodophenyl)methyl]-4-phenyltriazole;1-(2-iodophenyl)-4-phenyltriazole
SMILESIc1ccccc1-n1cc(-c2ccccc2)nn1.Ic1ccccc1Cn1cc(-c2ccccc2)nn1
InChIInChI=1S/C15H12IN3.C14H10IN3/c16-14-9-5-4-8-13(14)10-19-11-15(17-18-19)12-6-2-1-3-7-12;15-12-8-4-5-9-14(12)18-10-13(16-17-18)11-6-2-1-3-7-11/h1-9,11H,10H2;1-10H
InChIKeyKFMKTDQUPULQEK-UHFFFAOYSA-N
MW708.35 g/mol
LogP7.14
Rot. Bonds5

About 1-[(2-iodophenyl)methyl]-4-phenyltriazole;1-(2-iodophenyl)-4-phenyltriazole

1-[(2-iodophenyl)methyl]-4-phenyltriazole;1-(2-iodophenyl)-4-phenyltriazole (PubChem CID 159119376) has the molecular formula C29H22I2N6 and a molecular weight of 708.35 g/mol. Its IUPAC name is 1-[(2-iodophenyl)methyl]-4-phenyltriazole;1-(2-iodophenyl)-4-phenyltriazole.

Molecular Properties

Compound Name1-[(2-iodophenyl)methyl]-4-phenyltriazole;1-(2-iodophenyl)-4-phenyltriazole
PubChem CID159119376
Molecular FormulaC29H22I2N6
Molecular Weight708.35 g/mol
Exact Mass708.00
IUPAC Name1-[(2-iodophenyl)methyl]-4-phenyltriazole;1-(2-iodophenyl)-4-phenyltriazole
SMILESIc1ccccc1-n1cc(-c2ccccc2)nn1.Ic1ccccc1Cn1cc(-c2ccccc2)nn1
InChIInChI=1S/C15H12IN3.C14H10IN3/c16-14-9-5-4-8-13(14)10-19-11-15(17-18-19)12-6-2-1-3-7-12;15-12-8-4-5-9-14(12)18-10-13(16-17-18)11-6-2-1-3-7-11/h1-9,11H,10H2;1-10H
InChIKeyKFMKTDQUPULQEK-UHFFFAOYSA-N
XLogP7.14
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.35
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-naphthalen-1-yl-4-phenyltriazole
CID 78136552
1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-[3-[1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazol-4-yl]phenyl]triazole
CID 132569896
1-(2-iodophenyl)triazol-4-amine
CID 79502430
1-[2-(2-methylphenyl)selanylphenyl]-4-phenyltriazole
CID 134835762
trifluoro-[(4-phenyltriazol-1-yl)methyl]boranuide
CID 102386878
1-[2-hydroxy-3-[(4-phenyltriazol-1-yl)methyl]naphthalen-1-yl]-3-[(4-phenyltriazol-1-yl)methyl]naphthalen-2-ol
CID 102291157
1-benzyl-4-(4-chlorophenyl)triazole
CID 24809363
1-[(3-benzylphenyl)methyl]-4-phenyltriazole
CID 11993966
5-phenyl-10-[2-[4-[3-[1-[2-(10-phenylphenazin-5-yl)phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]phenazine
CID 118303670
1-phenyl-4-(4-phenylphenyl)triazole
CID 140714352
[4-[(4-phenyltriazol-1-yl)methyl]phenyl]borinic acid
CID 143877814
N-methyl-3-[3-[1-[[2-[[4-[3-[3-(methylamino)prop-1-ynyl]phenyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine
CID 102197717

Frequently Asked Questions

What is the IUPAC name of 1-[(2-iodophenyl)methyl]-4-phenyltriazole;1-(2-iodophenyl)-4-phenyltriazole?
The IUPAC name of 1-[(2-iodophenyl)methyl]-4-phenyltriazole;1-(2-iodophenyl)-4-phenyltriazole (CID 159119376) is 1-[(2-iodophenyl)methyl]-4-phenyltriazole;1-(2-iodophenyl)-4-phenyltriazole.
What is the SMILES notation for 1-[(2-iodophenyl)methyl]-4-phenyltriazole;1-(2-iodophenyl)-4-phenyltriazole?
The canonical SMILES for 1-[(2-iodophenyl)methyl]-4-phenyltriazole;1-(2-iodophenyl)-4-phenyltriazole is Ic1ccccc1-n1cc(-c2ccccc2)nn1.Ic1ccccc1Cn1cc(-c2ccccc2)nn1.
What is the InChIKey of 1-[(2-iodophenyl)methyl]-4-phenyltriazole;1-(2-iodophenyl)-4-phenyltriazole?
The InChIKey is KFMKTDQUPULQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12IN3.C14H10IN3/c16-14-9-5-4-8-13(14)10-19-11-15(17-18-19)12-6-2-1-3-7-12;15-12-8-4-5-9-14(12)18-10-13(16-17-18)11-6-2-1-3-7-11/h1-9,11H,10H2;1-10H.
What are the key properties of 1-[(2-iodophenyl)methyl]-4-phenyltriazole;1-(2-iodophenyl)-4-phenyltriazole?
1-[(2-iodophenyl)methyl]-4-phenyltriazole;1-(2-iodophenyl)-4-phenyltriazole has a molecular weight of 708.35 g/mol, XLogP of 7.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-iodophenyl)methyl]-4-phenyltriazole;1-(2-iodophenyl)-4-phenyltriazole is sourced from PubChem (CID 159119376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).