3-(2-chloro-5-iodophenyl)-1-methyl-1,2,4-triazole

C9H7ClIN3 — CID 163359403

IUPAC3-(2-chloro-5-iodophenyl)-1-methyl-1,2,4-triazole
SMILESCn1cnc(-c2cc(I)ccc2Cl)n1
InChIInChI=1S/C9H7ClIN3/c1-14-5-12-9(13-14)7-4-6(11)2-3-8(7)10/h2-5H,1H3
InChIKeyFGBAVJVHXAWMEZ-UHFFFAOYSA-N
MW319.53 g/mol
LogP2.74
Rot. Bonds1

About 3-(2-chloro-5-iodophenyl)-1-methyl-1,2,4-triazole

3-(2-chloro-5-iodophenyl)-1-methyl-1,2,4-triazole (PubChem CID 163359403) has the molecular formula C9H7ClIN3 and a molecular weight of 319.53 g/mol. Its IUPAC name is 3-(2-chloro-5-iodophenyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chloro-5-iodophenyl)-1-methyl-1,2,4-triazole
PubChem CID163359403
Molecular FormulaC9H7ClIN3
Molecular Weight319.53 g/mol
Exact Mass318.94
IUPAC Name3-(2-chloro-5-iodophenyl)-1-methyl-1,2,4-triazole
SMILESCn1cnc(-c2cc(I)ccc2Cl)n1
InChIInChI=1S/C9H7ClIN3/c1-14-5-12-9(13-14)7-4-6(11)2-3-8(7)10/h2-5H,1H3
InChIKeyFGBAVJVHXAWMEZ-UHFFFAOYSA-N
XLogP2.74
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.53
LogP ≤ 52.74
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 3-(2-chloro-5-iodophenyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 3-(2-chloro-5-iodophenyl)-1-methyl-1,2,4-triazole (CID 163359403) is 3-(2-chloro-5-iodophenyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-chloro-5-iodophenyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-(2-chloro-5-iodophenyl)-1-methyl-1,2,4-triazole is Cn1cnc(-c2cc(I)ccc2Cl)n1.
What is the InChIKey of 3-(2-chloro-5-iodophenyl)-1-methyl-1,2,4-triazole?
The InChIKey is FGBAVJVHXAWMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClIN3/c1-14-5-12-9(13-14)7-4-6(11)2-3-8(7)10/h2-5H,1H3.
What are the key properties of 3-(2-chloro-5-iodophenyl)-1-methyl-1,2,4-triazole?
3-(2-chloro-5-iodophenyl)-1-methyl-1,2,4-triazole has a molecular weight of 319.53 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-iodophenyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 163359403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).