2-(4-chloro-2-fluoro-5-iodophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one

C10H6ClF3IN3O — CID 15510025

IUPAC2-(4-chloro-2-fluoro-5-iodophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2cc(I)c(Cl)cc2F)c(=O)n1C(F)F
InChIInChI=1S/C10H6ClF3IN3O/c1-4-16-18(10(19)17(4)9(13)14)8-3-7(15)5(11)2-6(8)12/h2-3,9H,1H3
InChIKeyAWKCFDGDJZPBNU-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.13
Rot. Bonds2

About 2-(4-chloro-2-fluoro-5-iodophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one

2-(4-chloro-2-fluoro-5-iodophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 15510025) has the molecular formula C10H6ClF3IN3O and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-(4-chloro-2-fluoro-5-iodophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-chloro-2-fluoro-5-iodophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID15510025
Molecular FormulaC10H6ClF3IN3O
Molecular Weight403.53 g/mol
Exact Mass402.92
IUPAC Name2-(4-chloro-2-fluoro-5-iodophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2cc(I)c(Cl)cc2F)c(=O)n1C(F)F
InChIInChI=1S/C10H6ClF3IN3O/c1-4-16-18(10(19)17(4)9(13)14)8-3-7(15)5(11)2-6(8)12/h2-3,9H,1H3
InChIKeyAWKCFDGDJZPBNU-UHFFFAOYSA-N
XLogP3.13
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluoro-5-iodophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-chloro-2-fluoro-5-iodophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (CID 15510025) is 2-(4-chloro-2-fluoro-5-iodophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-chloro-2-fluoro-5-iodophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-chloro-2-fluoro-5-iodophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is Cc1nn(-c2cc(I)c(Cl)cc2F)c(=O)n1C(F)F.
What is the InChIKey of 2-(4-chloro-2-fluoro-5-iodophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is AWKCFDGDJZPBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF3IN3O/c1-4-16-18(10(19)17(4)9(13)14)8-3-7(15)5(11)2-6(8)12/h2-3,9H,1H3.
What are the key properties of 2-(4-chloro-2-fluoro-5-iodophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
2-(4-chloro-2-fluoro-5-iodophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 403.53 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluoro-5-iodophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 15510025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).