4-(4-iodophenoxy)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

C12H10IN7O — CID 80875114

IUPAC4-(4-iodophenoxy)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESCNc1nc(Oc2ccc(I)cc2)nc(-n2cncn2)n1
InChIInChI=1S/C12H10IN7O/c1-14-10-17-11(20-7-15-6-16-20)19-12(18-10)21-9-4-2-8(13)3-5-9/h2-7H,1H3,(H,14,17,18,19)
InChIKeyGVUIVHQFHGRWNP-UHFFFAOYSA-N
MW395.16 g/mol
LogP1.89
Rot. Bonds4

About 4-(4-iodophenoxy)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

4-(4-iodophenoxy)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (PubChem CID 80875114) has the molecular formula C12H10IN7O and a molecular weight of 395.16 g/mol. Its IUPAC name is 4-(4-iodophenoxy)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(4-iodophenoxy)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
PubChem CID80875114
Molecular FormulaC12H10IN7O
Molecular Weight395.16 g/mol
Exact Mass395.00
IUPAC Name4-(4-iodophenoxy)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESCNc1nc(Oc2ccc(I)cc2)nc(-n2cncn2)n1
InChIInChI=1S/C12H10IN7O/c1-14-10-17-11(20-7-15-6-16-20)19-12(18-10)21-9-4-2-8(13)3-5-9/h2-7H,1H3,(H,14,17,18,19)
InChIKeyGVUIVHQFHGRWNP-UHFFFAOYSA-N
XLogP1.89
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.16
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromophenoxy)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80866982
4-ethoxy-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80853680
N-methyl-4-(1,2,4-triazol-1-yl)-6-(1,1,1-trifluoropropan-2-yloxy)-1,3,5-triazin-2-amine
CID 80877877
4-[(E)-but-2-enoxy]-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80873486
4-hexoxy-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80861914
N-methyl-4-(thiophen-2-ylmethoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80873050
2-chloro-4-(4-fluorophenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
CID 62869968
N-methyl-4-(2-methylcyclohexyl)oxy-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80844946
4-N-methyl-2-N-(3-methylpentan-2-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80803827
4-(2-bromophenyl)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 115503709
4-butoxy-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80865702
4-(3-cyclopropylpyrazol-1-yl)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80840951

Frequently Asked Questions

What is the IUPAC name of 4-(4-iodophenoxy)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-(4-iodophenoxy)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (CID 80875114) is 4-(4-iodophenoxy)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(4-iodophenoxy)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(4-iodophenoxy)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is CNc1nc(Oc2ccc(I)cc2)nc(-n2cncn2)n1.
What is the InChIKey of 4-(4-iodophenoxy)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is GVUIVHQFHGRWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10IN7O/c1-14-10-17-11(20-7-15-6-16-20)19-12(18-10)21-9-4-2-8(13)3-5-9/h2-7H,1H3,(H,14,17,18,19).
What are the key properties of 4-(4-iodophenoxy)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
4-(4-iodophenoxy)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 395.16 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodophenoxy)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 80875114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).