3-N-(3,5-dichloro-4-iodophenyl)-1H-1,2,4-triazole-3,5-diamine

C8H6Cl2IN5 — CID 72715647

IUPAC3-N-(3,5-dichloro-4-iodophenyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(I)c(Cl)c2)n[nH]1
InChIInChI=1S/C8H6Cl2IN5/c9-4-1-3(2-5(10)6(4)11)13-8-14-7(12)15-16-8/h1-2H,(H4,12,13,14,15,16)
InChIKeyMLAUFOKZYBXDMN-UHFFFAOYSA-N
MW369.98 g/mol
LogP3.04
Rot. Bonds2

About 3-N-(3,5-dichloro-4-iodophenyl)-1H-1,2,4-triazole-3,5-diamine

3-N-(3,5-dichloro-4-iodophenyl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 72715647) has the molecular formula C8H6Cl2IN5 and a molecular weight of 369.98 g/mol. Its IUPAC name is 3-N-(3,5-dichloro-4-iodophenyl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(3,5-dichloro-4-iodophenyl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID72715647
Molecular FormulaC8H6Cl2IN5
Molecular Weight369.98 g/mol
Exact Mass368.90
IUPAC Name3-N-(3,5-dichloro-4-iodophenyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(I)c(Cl)c2)n[nH]1
InChIInChI=1S/C8H6Cl2IN5/c9-4-1-3(2-5(10)6(4)11)13-8-14-7(12)15-16-8/h1-2H,(H4,12,13,14,15,16)
InChIKeyMLAUFOKZYBXDMN-UHFFFAOYSA-N
XLogP3.04
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.98
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-(3,5-dichloro-4-iodophenyl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(3,5-dichloro-4-iodophenyl)-1H-1,2,4-triazole-3,5-diamine (CID 72715647) is 3-N-(3,5-dichloro-4-iodophenyl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(3,5-dichloro-4-iodophenyl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(3,5-dichloro-4-iodophenyl)-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2cc(Cl)c(I)c(Cl)c2)n[nH]1.
What is the InChIKey of 3-N-(3,5-dichloro-4-iodophenyl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is MLAUFOKZYBXDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2IN5/c9-4-1-3(2-5(10)6(4)11)13-8-14-7(12)15-16-8/h1-2H,(H4,12,13,14,15,16).
What are the key properties of 3-N-(3,5-dichloro-4-iodophenyl)-1H-1,2,4-triazole-3,5-diamine?
3-N-(3,5-dichloro-4-iodophenyl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 369.98 g/mol, XLogP of 3.04, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,5-dichloro-4-iodophenyl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 72715647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).