3,5-bis(3-iodophenyl)-4-phenyl-1,2,4-triazole

C20H13I2N3 — CID 153407189

IUPAC3,5-bis(3-iodophenyl)-4-phenyl-1,2,4-triazole
SMILESIc1cccc(-c2nnc(-c3cccc(I)c3)n2-c2ccccc2)c1
InChIInChI=1S/C20H13I2N3/c21-16-8-4-6-14(12-16)19-23-24-20(15-7-5-9-17(22)13-15)25(19)18-10-2-1-3-11-18/h1-13H
InChIKeyWMWSJBSQPQEGAQ-UHFFFAOYSA-N
MW549.15 g/mol
LogP5.81
Rot. Bonds3

About 3,5-bis(3-iodophenyl)-4-phenyl-1,2,4-triazole

3,5-bis(3-iodophenyl)-4-phenyl-1,2,4-triazole (PubChem CID 153407189) has the molecular formula C20H13I2N3 and a molecular weight of 549.15 g/mol. Its IUPAC name is 3,5-bis(3-iodophenyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3,5-bis(3-iodophenyl)-4-phenyl-1,2,4-triazole
PubChem CID153407189
Molecular FormulaC20H13I2N3
Molecular Weight549.15 g/mol
Exact Mass548.92
IUPAC Name3,5-bis(3-iodophenyl)-4-phenyl-1,2,4-triazole
SMILESIc1cccc(-c2nnc(-c3cccc(I)c3)n2-c2ccccc2)c1
InChIInChI=1S/C20H13I2N3/c21-16-8-4-6-14(12-16)19-23-24-20(15-7-5-9-17(22)13-15)25(19)18-10-2-1-3-11-18/h1-13H
InChIKeyWMWSJBSQPQEGAQ-UHFFFAOYSA-N
XLogP5.81
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.15
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-bis(3-methylphenyl)-4-phenyl-1,2,4-triazole
CID 58390339
3-[4-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]phenyl]-4,5-diphenyl-1,2,4-triazole;3-(4-methylphenyl)-5-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-4-phenyl-1,2,4-triazole
CID 91109900
3,5-bis(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazole
CID 58609348
3-(3-bromophenyl)-5-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]disulfanyl]-4-phenyl-1,2,4-triazole
CID 21239944
tris(3-methyl-4,5-diphenyl-1,2,4-triazole);ruthenium(3+)
CID 158954413
3-[4-[[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-diphenylmethyl]phenyl]-4,5-diphenyl-1,2,4-triazole
CID 59096363
5-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-10-phenylphenazine
CID 118898296
3-(4-tert-butylphenyl)-5-[3-[4-(4-tert-butylphenyl)-1-phenyl-1-aza-3-azoniacyclobuta-2,3-dien-2-yl]phenyl]-4-phenyl-1,2,4-triazole
CID 163971266
2-(3-iodophenyl)-5-phenyl-1,3,4-oxadiazole
CID 749918
9-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]carbazole
CID 59844937
[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
CID 115943885
3-(4-tert-butylphenyl)-5-[3-[9,9-dibutyl-7-(9,9-dibutyl-7-iodofluoren-2-yl)fluoren-2-yl]phenyl]-4-phenyl-1,2,4-triazole
CID 101412676

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3-iodophenyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3,5-bis(3-iodophenyl)-4-phenyl-1,2,4-triazole (CID 153407189) is 3,5-bis(3-iodophenyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3,5-bis(3-iodophenyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3,5-bis(3-iodophenyl)-4-phenyl-1,2,4-triazole is Ic1cccc(-c2nnc(-c3cccc(I)c3)n2-c2ccccc2)c1.
What is the InChIKey of 3,5-bis(3-iodophenyl)-4-phenyl-1,2,4-triazole?
The InChIKey is WMWSJBSQPQEGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13I2N3/c21-16-8-4-6-14(12-16)19-23-24-20(15-7-5-9-17(22)13-15)25(19)18-10-2-1-3-11-18/h1-13H.
What are the key properties of 3,5-bis(3-iodophenyl)-4-phenyl-1,2,4-triazole?
3,5-bis(3-iodophenyl)-4-phenyl-1,2,4-triazole has a molecular weight of 549.15 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(3-iodophenyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 153407189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).