2-(4-iodo-3-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

C12H11IN6S — CID 169499406

IUPAC2-(4-iodo-3-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCSc1nc(N)n2nc(-c3ccc(I)c(C)c3)nc2n1
InChIInChI=1S/C12H11IN6S/c1-6-5-7(3-4-8(6)13)9-15-11-17-12(20-2)16-10(14)19(11)18-9/h3-5H,1-2H3,(H2,14,15,16,17,18)
InChIKeyUAQUWJFGYHGCSA-UHFFFAOYSA-N
MW398.23 g/mol
LogP2.40
Rot. Bonds2

About 2-(4-iodo-3-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

2-(4-iodo-3-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 169499406) has the molecular formula C12H11IN6S and a molecular weight of 398.23 g/mol. Its IUPAC name is 2-(4-iodo-3-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

Compound Name2-(4-iodo-3-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
PubChem CID169499406
Molecular FormulaC12H11IN6S
Molecular Weight398.23 g/mol
Exact Mass397.98
IUPAC Name2-(4-iodo-3-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCSc1nc(N)n2nc(-c3ccc(I)c(C)c3)nc2n1
InChIInChI=1S/C12H11IN6S/c1-6-5-7(3-4-8(6)13)9-15-11-17-12(20-2)16-10(14)19(11)18-9/h3-5H,1-2H3,(H2,14,15,16,17,18)
InChIKeyUAQUWJFGYHGCSA-UHFFFAOYSA-N
XLogP2.40
TPSA81.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.23
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-4-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499131
2-(4-bromophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499051
2-(2,6-difluorophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499310
2-(2-bromo-6-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499436
2-(2-methoxypyrimidin-5-yl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499689
2-(2-methyl-4-nitrophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499173
2-(2-methylpyrazol-3-yl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499415
2-(3,4-dimethylphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499259
2-(5-chloro-2-pyridinyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499369
5-methylsulfanyl-2-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499194
2-(3-chloro-4-pyridinyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499420
2-(5-bromo-2,4-dimethoxyphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499659

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodo-3-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The IUPAC name of 2-(4-iodo-3-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 169499406) is 2-(4-iodo-3-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.
What is the SMILES notation for 2-(4-iodo-3-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The canonical SMILES for 2-(4-iodo-3-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is CSc1nc(N)n2nc(-c3ccc(I)c(C)c3)nc2n1.
What is the InChIKey of 2-(4-iodo-3-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The InChIKey is UAQUWJFGYHGCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN6S/c1-6-5-7(3-4-8(6)13)9-15-11-17-12(20-2)16-10(14)19(11)18-9/h3-5H,1-2H3,(H2,14,15,16,17,18).
What are the key properties of 2-(4-iodo-3-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
2-(4-iodo-3-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 398.23 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodo-3-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 169499406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).