2-N-(3-chloro-4-fluorophenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine

C11H8ClFN8 — CID 80748896

IUPAC2-N-(3-chloro-4-fluorophenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(Nc2ccc(F)c(Cl)c2)nc(-n2cncn2)n1
InChIInChI=1S/C11H8ClFN8/c12-7-3-6(1-2-8(7)13)17-10-18-9(14)19-11(20-10)21-5-15-4-16-21/h1-5H,(H3,14,17,18,19,20)
InChIKeyMAIOHBJTGINBHF-UHFFFAOYSA-N
MW306.69 g/mol
LogP1.57
Rot. Bonds3

About 2-N-(3-chloro-4-fluorophenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine

2-N-(3-chloro-4-fluorophenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 80748896) has the molecular formula C11H8ClFN8 and a molecular weight of 306.69 g/mol. Its IUPAC name is 2-N-(3-chloro-4-fluorophenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chloro-4-fluorophenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
PubChem CID80748896
Molecular FormulaC11H8ClFN8
Molecular Weight306.69 g/mol
Exact Mass306.05
IUPAC Name2-N-(3-chloro-4-fluorophenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(Nc2ccc(F)c(Cl)c2)nc(-n2cncn2)n1
InChIInChI=1S/C11H8ClFN8/c12-7-3-6(1-2-8(7)13)17-10-18-9(14)19-11(20-10)21-5-15-4-16-21/h1-5H,(H3,14,17,18,19,20)
InChIKeyMAIOHBJTGINBHF-UHFFFAOYSA-N
XLogP1.57
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.69
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-4-fluorophenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(3-chloro-4-fluorophenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine (CID 80748896) is 2-N-(3-chloro-4-fluorophenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(3-chloro-4-fluorophenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(3-chloro-4-fluorophenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine is Nc1nc(Nc2ccc(F)c(Cl)c2)nc(-n2cncn2)n1.
What is the InChIKey of 2-N-(3-chloro-4-fluorophenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is MAIOHBJTGINBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN8/c12-7-3-6(1-2-8(7)13)17-10-18-9(14)19-11(20-10)21-5-15-4-16-21/h1-5H,(H3,14,17,18,19,20).
What are the key properties of 2-N-(3-chloro-4-fluorophenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
2-N-(3-chloro-4-fluorophenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 306.69 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chloro-4-fluorophenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 80748896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).