1-[(2,3-dichlorophenyl)methyl]-3-(4-iodophenyl)-1,2,4-triazole

C15H10Cl2IN3 — CID 107310995

IUPAC1-[(2,3-dichlorophenyl)methyl]-3-(4-iodophenyl)-1,2,4-triazole
SMILESClc1cccc(Cn2cnc(-c3ccc(I)cc3)n2)c1Cl
InChIInChI=1S/C15H10Cl2IN3/c16-13-3-1-2-11(14(13)17)8-21-9-19-15(20-21)10-4-6-12(18)7-5-10/h1-7,9H,8H2
InChIKeyRNCNKQGCECXHIN-UHFFFAOYSA-N
MW430.08 g/mol
LogP4.90
Rot. Bonds3

About 1-[(2,3-dichlorophenyl)methyl]-3-(4-iodophenyl)-1,2,4-triazole

1-[(2,3-dichlorophenyl)methyl]-3-(4-iodophenyl)-1,2,4-triazole (PubChem CID 107310995) has the molecular formula C15H10Cl2IN3 and a molecular weight of 430.08 g/mol. Its IUPAC name is 1-[(2,3-dichlorophenyl)methyl]-3-(4-iodophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-[(2,3-dichlorophenyl)methyl]-3-(4-iodophenyl)-1,2,4-triazole
PubChem CID107310995
Molecular FormulaC15H10Cl2IN3
Molecular Weight430.08 g/mol
Exact Mass428.93
IUPAC Name1-[(2,3-dichlorophenyl)methyl]-3-(4-iodophenyl)-1,2,4-triazole
SMILESClc1cccc(Cn2cnc(-c3ccc(I)cc3)n2)c1Cl
InChIInChI=1S/C15H10Cl2IN3/c16-13-3-1-2-11(14(13)17)8-21-9-19-15(20-21)10-4-6-12(18)7-5-10/h1-7,9H,8H2
InChIKeyRNCNKQGCECXHIN-UHFFFAOYSA-N
XLogP4.90
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.08
LogP ≤ 54.90
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-[(2,3-dichlorophenyl)methyl]-3-(4-iodophenyl)-1,2,4-triazole?
The IUPAC name of 1-[(2,3-dichlorophenyl)methyl]-3-(4-iodophenyl)-1,2,4-triazole (CID 107310995) is 1-[(2,3-dichlorophenyl)methyl]-3-(4-iodophenyl)-1,2,4-triazole.
What is the SMILES notation for 1-[(2,3-dichlorophenyl)methyl]-3-(4-iodophenyl)-1,2,4-triazole?
The canonical SMILES for 1-[(2,3-dichlorophenyl)methyl]-3-(4-iodophenyl)-1,2,4-triazole is Clc1cccc(Cn2cnc(-c3ccc(I)cc3)n2)c1Cl.
What is the InChIKey of 1-[(2,3-dichlorophenyl)methyl]-3-(4-iodophenyl)-1,2,4-triazole?
The InChIKey is RNCNKQGCECXHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2IN3/c16-13-3-1-2-11(14(13)17)8-21-9-19-15(20-21)10-4-6-12(18)7-5-10/h1-7,9H,8H2.
What are the key properties of 1-[(2,3-dichlorophenyl)methyl]-3-(4-iodophenyl)-1,2,4-triazole?
1-[(2,3-dichlorophenyl)methyl]-3-(4-iodophenyl)-1,2,4-triazole has a molecular weight of 430.08 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dichlorophenyl)methyl]-3-(4-iodophenyl)-1,2,4-triazole is sourced from PubChem (CID 107310995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).