1-[2-iodo-5-(trifluoromethyl)phenyl]-4-methyltriazole

C10H7F3IN3 — CID 135196557

IUPAC1-[2-iodo-5-(trifluoromethyl)phenyl]-4-methyltriazole
SMILESCc1cn(-c2cc(C(F)(F)F)ccc2I)nn1
InChIInChI=1S/C10H7F3IN3/c1-6-5-17(16-15-6)9-4-7(10(11,12)13)2-3-8(9)14/h2-5H,1H3
InChIKeyCHLHYZUOFDMTQD-UHFFFAOYSA-N
MW353.09 g/mol
LogP3.20
Rot. Bonds1

About 1-[2-iodo-5-(trifluoromethyl)phenyl]-4-methyltriazole

1-[2-iodo-5-(trifluoromethyl)phenyl]-4-methyltriazole (PubChem CID 135196557) has the molecular formula C10H7F3IN3 and a molecular weight of 353.09 g/mol. Its IUPAC name is 1-[2-iodo-5-(trifluoromethyl)phenyl]-4-methyltriazole.

Molecular Properties

Compound Name1-[2-iodo-5-(trifluoromethyl)phenyl]-4-methyltriazole
PubChem CID135196557
Molecular FormulaC10H7F3IN3
Molecular Weight353.09 g/mol
Exact Mass352.96
IUPAC Name1-[2-iodo-5-(trifluoromethyl)phenyl]-4-methyltriazole
SMILESCc1cn(-c2cc(C(F)(F)F)ccc2I)nn1
InChIInChI=1S/C10H7F3IN3/c1-6-5-17(16-15-6)9-4-7(10(11,12)13)2-3-8(9)14/h2-5H,1H3
InChIKeyCHLHYZUOFDMTQD-UHFFFAOYSA-N
XLogP3.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.09
LogP ≤ 53.20
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-iodo-5-(trifluoromethyl)phenyl]-4-methyltriazole?
The IUPAC name of 1-[2-iodo-5-(trifluoromethyl)phenyl]-4-methyltriazole (CID 135196557) is 1-[2-iodo-5-(trifluoromethyl)phenyl]-4-methyltriazole.
What is the SMILES notation for 1-[2-iodo-5-(trifluoromethyl)phenyl]-4-methyltriazole?
The canonical SMILES for 1-[2-iodo-5-(trifluoromethyl)phenyl]-4-methyltriazole is Cc1cn(-c2cc(C(F)(F)F)ccc2I)nn1.
What is the InChIKey of 1-[2-iodo-5-(trifluoromethyl)phenyl]-4-methyltriazole?
The InChIKey is CHLHYZUOFDMTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3IN3/c1-6-5-17(16-15-6)9-4-7(10(11,12)13)2-3-8(9)14/h2-5H,1H3.
What are the key properties of 1-[2-iodo-5-(trifluoromethyl)phenyl]-4-methyltriazole?
1-[2-iodo-5-(trifluoromethyl)phenyl]-4-methyltriazole has a molecular weight of 353.09 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-iodo-5-(trifluoromethyl)phenyl]-4-methyltriazole is sourced from PubChem (CID 135196557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).