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

C11H13N5O2 — CID 618983

IUPAC6-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(-c2nnc(N)nc2N)cc1OC
InChIInChI=1S/C11H13N5O2/c1-17-7-4-3-6(5-8(7)18-2)9-10(12)14-11(13)16-15-9/h3-5H,1-2H3,(H4,12,13,14,16)
InChIKeyDDUHBGYEYSXZJU-UHFFFAOYSA-N
MW247.26 g/mol
LogP0.72
Rot. Bonds3

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

6-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 618983) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID618983
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name6-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(-c2nnc(N)nc2N)cc1OC
InChIInChI=1S/C11H13N5O2/c1-17-7-4-3-6(5-8(7)18-2)9-10(12)14-11(13)16-15-9/h3-5H,1-2H3,(H4,12,13,14,16)
InChIKeyDDUHBGYEYSXZJU-UHFFFAOYSA-N
XLogP0.72
TPSA109.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine (CID 618983) is 6-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine is COc1ccc(-c2nnc(N)nc2N)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is DDUHBGYEYSXZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-17-7-4-3-6(5-8(7)18-2)9-10(12)14-11(13)16-15-9/h3-5H,1-2H3,(H4,12,13,14,16).
What are the key properties of 6-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine?
6-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 247.26 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 618983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).