4-[4-chloro-2-(iodomethyl)phenyl]-2H-triazole

C9H7ClIN3 — CID 89423437

IUPAC4-[4-chloro-2-(iodomethyl)phenyl]-2H-triazole
SMILESClc1ccc(-c2cn[nH]n2)c(CI)c1
InChIInChI=1S/C9H7ClIN3/c10-7-1-2-8(6(3-7)4-11)9-5-12-14-13-9/h1-3,5H,4H2,(H,12,13,14)
InChIKeyUFXCYBSLAKSMKC-UHFFFAOYSA-N
MW319.53 g/mol
LogP3.06
Rot. Bonds2

About 4-[4-chloro-2-(iodomethyl)phenyl]-2H-triazole

4-[4-chloro-2-(iodomethyl)phenyl]-2H-triazole (PubChem CID 89423437) has the molecular formula C9H7ClIN3 and a molecular weight of 319.53 g/mol. Its IUPAC name is 4-[4-chloro-2-(iodomethyl)phenyl]-2H-triazole.

Molecular Properties

Compound Name4-[4-chloro-2-(iodomethyl)phenyl]-2H-triazole
PubChem CID89423437
Molecular FormulaC9H7ClIN3
Molecular Weight319.53 g/mol
Exact Mass318.94
IUPAC Name4-[4-chloro-2-(iodomethyl)phenyl]-2H-triazole
SMILESClc1ccc(-c2cn[nH]n2)c(CI)c1
InChIInChI=1S/C9H7ClIN3/c10-7-1-2-8(6(3-7)4-11)9-5-12-14-13-9/h1-3,5H,4H2,(H,12,13,14)
InChIKeyUFXCYBSLAKSMKC-UHFFFAOYSA-N
XLogP3.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.53
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-(iodomethyl)phenyl]-2H-triazole?
The IUPAC name of 4-[4-chloro-2-(iodomethyl)phenyl]-2H-triazole (CID 89423437) is 4-[4-chloro-2-(iodomethyl)phenyl]-2H-triazole.
What is the SMILES notation for 4-[4-chloro-2-(iodomethyl)phenyl]-2H-triazole?
The canonical SMILES for 4-[4-chloro-2-(iodomethyl)phenyl]-2H-triazole is Clc1ccc(-c2cn[nH]n2)c(CI)c1.
What is the InChIKey of 4-[4-chloro-2-(iodomethyl)phenyl]-2H-triazole?
The InChIKey is UFXCYBSLAKSMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClIN3/c10-7-1-2-8(6(3-7)4-11)9-5-12-14-13-9/h1-3,5H,4H2,(H,12,13,14).
What are the key properties of 4-[4-chloro-2-(iodomethyl)phenyl]-2H-triazole?
4-[4-chloro-2-(iodomethyl)phenyl]-2H-triazole has a molecular weight of 319.53 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-(iodomethyl)phenyl]-2H-triazole is sourced from PubChem (CID 89423437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).