6-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine

C10H10ClN5 — CID 596958

IUPAC6-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(-c2nnc(N)nc2N)cc1Cl
InChIInChI=1S/C10H10ClN5/c1-5-2-3-6(4-7(5)11)8-9(12)14-10(13)16-15-8/h2-4H,1H3,(H4,12,13,14,16)
InChIKeyIIYQTAFKARMCJS-UHFFFAOYSA-N
MW235.68 g/mol
LogP1.66
Rot. Bonds1

About 6-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine

6-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 596958) has the molecular formula C10H10ClN5 and a molecular weight of 235.68 g/mol. Its IUPAC name is 6-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name6-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID596958
Molecular FormulaC10H10ClN5
Molecular Weight235.68 g/mol
Exact Mass235.06
IUPAC Name6-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(-c2nnc(N)nc2N)cc1Cl
InChIInChI=1S/C10H10ClN5/c1-5-2-3-6(4-7(5)11)8-9(12)14-10(13)16-15-8/h2-4H,1H3,(H4,12,13,14,16)
InChIKeyIIYQTAFKARMCJS-UHFFFAOYSA-N
XLogP1.66
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.68
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 6-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine (CID 596958) is 6-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 6-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 6-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine is Cc1ccc(-c2nnc(N)nc2N)cc1Cl.
What is the InChIKey of 6-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is IIYQTAFKARMCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN5/c1-5-2-3-6(4-7(5)11)8-9(12)14-10(13)16-15-8/h2-4H,1H3,(H4,12,13,14,16).
What are the key properties of 6-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine?
6-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 235.68 g/mol, XLogP of 1.66, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 596958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).