6-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-1,3,5-triazine-2,4-diamine

C8H8IN5 — CID 149341705

IUPAC6-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(C2=CI=CC=C2)n1
InChIInChI=1S/C8H8IN5/c10-7-12-6(13-8(11)14-7)5-2-1-3-9-4-5/h1-4H,(H4,10,11,12,13,14)
InChIKeyYEHNXCOVBVCOIT-UHFFFAOYSA-N
MW301.09 g/mol
LogP0.72
Rot. Bonds1

About 6-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-1,3,5-triazine-2,4-diamine

6-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 149341705) has the molecular formula C8H8IN5 and a molecular weight of 301.09 g/mol. Its IUPAC name is 6-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-1,3,5-triazine-2,4-diamine
PubChem CID149341705
Molecular FormulaC8H8IN5
Molecular Weight301.09 g/mol
Exact Mass300.98
IUPAC Name6-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(C2=CI=CC=C2)n1
InChIInChI=1S/C8H8IN5/c10-7-12-6(13-8(11)14-7)5-2-1-3-9-4-5/h1-4H,(H4,10,11,12,13,14)
InChIKeyYEHNXCOVBVCOIT-UHFFFAOYSA-N
XLogP0.72
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.09
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-1,3,5-triazine-2,4-diamine (CID 149341705) is 6-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-1,3,5-triazine-2,4-diamine is Nc1nc(N)nc(C2=CI=CC=C2)n1.
What is the InChIKey of 6-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is YEHNXCOVBVCOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8IN5/c10-7-12-6(13-8(11)14-7)5-2-1-3-9-4-5/h1-4H,(H4,10,11,12,13,14).
What are the key properties of 6-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-1,3,5-triazine-2,4-diamine?
6-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 301.09 g/mol, XLogP of 0.72, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 149341705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).