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

C9H6Cl2IN3 — CID 130499673

IUPAC4-(2-chloro-5-iodophenyl)-3-(chloromethyl)-1,2,4-triazole
SMILESClCc1nncn1-c1cc(I)ccc1Cl
InChIInChI=1S/C9H6Cl2IN3/c10-4-9-14-13-5-15(9)8-3-6(12)1-2-7(8)11/h1-3,5H,4H2
InChIKeyKCXCYYLZUSSMCY-UHFFFAOYSA-N
MW353.98 g/mol
LogP3.26
Rot. Bonds2

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

4-(2-chloro-5-iodophenyl)-3-(chloromethyl)-1,2,4-triazole (PubChem CID 130499673) has the molecular formula C9H6Cl2IN3 and a molecular weight of 353.98 g/mol. Its IUPAC name is 4-(2-chloro-5-iodophenyl)-3-(chloromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-chloro-5-iodophenyl)-3-(chloromethyl)-1,2,4-triazole
PubChem CID130499673
Molecular FormulaC9H6Cl2IN3
Molecular Weight353.98 g/mol
Exact Mass352.90
IUPAC Name4-(2-chloro-5-iodophenyl)-3-(chloromethyl)-1,2,4-triazole
SMILESClCc1nncn1-c1cc(I)ccc1Cl
InChIInChI=1S/C9H6Cl2IN3/c10-4-9-14-13-5-15(9)8-3-6(12)1-2-7(8)11/h1-3,5H,4H2
InChIKeyKCXCYYLZUSSMCY-UHFFFAOYSA-N
XLogP3.26
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.98
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromo-2-methylphenyl)-3-(chloromethyl)-1,2,4-triazole
CID 107640401
2-[3-(chloromethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid
CID 20565723
2-[4-(2-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]ethanol
CID 59127390
1-(2-bromo-5-iodophenyl)-4-(chloromethyl)triazole
CID 130499578
1-(2-chloro-5-iodophenyl)triazol-4-amine
CID 130499667
5-[3-(chloromethyl)-1,2,4-triazol-4-yl]-N,N,2-trimethylaniline
CID 115379558
[3-(2-chloro-4-iodophenyl)imidazol-4-yl]methanamine
CID 107608533
N-[[1-(2-chloro-5-iodophenyl)tetrazol-5-yl]methyl]cyclopropanamine
CID 114261277
N-[[1-(2-chloro-5-iodophenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 114261278
2-[[5-amino-4-(2-chloro-5-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114261381
1-(2-chloro-5-iodophenyl)-N-cyclopropylimidazol-2-amine
CID 114261820
2-[4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethanamine
CID 82476554

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-iodophenyl)-3-(chloromethyl)-1,2,4-triazole?
The IUPAC name of 4-(2-chloro-5-iodophenyl)-3-(chloromethyl)-1,2,4-triazole (CID 130499673) is 4-(2-chloro-5-iodophenyl)-3-(chloromethyl)-1,2,4-triazole.
What is the SMILES notation for 4-(2-chloro-5-iodophenyl)-3-(chloromethyl)-1,2,4-triazole?
The canonical SMILES for 4-(2-chloro-5-iodophenyl)-3-(chloromethyl)-1,2,4-triazole is ClCc1nncn1-c1cc(I)ccc1Cl.
What is the InChIKey of 4-(2-chloro-5-iodophenyl)-3-(chloromethyl)-1,2,4-triazole?
The InChIKey is KCXCYYLZUSSMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2IN3/c10-4-9-14-13-5-15(9)8-3-6(12)1-2-7(8)11/h1-3,5H,4H2.
What are the key properties of 4-(2-chloro-5-iodophenyl)-3-(chloromethyl)-1,2,4-triazole?
4-(2-chloro-5-iodophenyl)-3-(chloromethyl)-1,2,4-triazole has a molecular weight of 353.98 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-iodophenyl)-3-(chloromethyl)-1,2,4-triazole is sourced from PubChem (CID 130499673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).