3-(2-chlorophenyl)-5-N-(3-ethyl-3H-isoindol-1-yl)-1,2,4-triazine-5,6-diamine

C19H17ClN6 — CID 142126715

IUPAC3-(2-chlorophenyl)-5-N-(3-ethyl-3H-isoindol-1-yl)-1,2,4-triazine-5,6-diamine
SMILESCCC1N=C(Nc2nc(-c3ccccc3Cl)nnc2N)c2ccccc21
InChIInChI=1S/C19H17ClN6/c1-2-15-11-7-3-4-8-12(11)17(22-15)23-19-16(21)25-26-18(24-19)13-9-5-6-10-14(13)20/h3-10,15H,2H2,1H3,(H2,21,25)(H,22,23,24,26)
InChIKeySSFLVRUWFJWVDD-UHFFFAOYSA-N
MW364.84 g/mol
LogP4.10
Rot. Bonds3

About 3-(2-chlorophenyl)-5-N-(3-ethyl-3H-isoindol-1-yl)-1,2,4-triazine-5,6-diamine

3-(2-chlorophenyl)-5-N-(3-ethyl-3H-isoindol-1-yl)-1,2,4-triazine-5,6-diamine (PubChem CID 142126715) has the molecular formula C19H17ClN6 and a molecular weight of 364.84 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-N-(3-ethyl-3H-isoindol-1-yl)-1,2,4-triazine-5,6-diamine.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-N-(3-ethyl-3H-isoindol-1-yl)-1,2,4-triazine-5,6-diamine
PubChem CID142126715
Molecular FormulaC19H17ClN6
Molecular Weight364.84 g/mol
Exact Mass364.12
IUPAC Name3-(2-chlorophenyl)-5-N-(3-ethyl-3H-isoindol-1-yl)-1,2,4-triazine-5,6-diamine
SMILESCCC1N=C(Nc2nc(-c3ccccc3Cl)nnc2N)c2ccccc21
InChIInChI=1S/C19H17ClN6/c1-2-15-11-7-3-4-8-12(11)17(22-15)23-19-16(21)25-26-18(24-19)13-9-5-6-10-14(13)20/h3-10,15H,2H2,1H3,(H2,21,25)(H,22,23,24,26)
InChIKeySSFLVRUWFJWVDD-UHFFFAOYSA-N
XLogP4.10
TPSA89.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.84
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-N-(3-ethyl-3H-isoindol-1-yl)-1,2,4-triazine-5,6-diamine?
The IUPAC name of 3-(2-chlorophenyl)-5-N-(3-ethyl-3H-isoindol-1-yl)-1,2,4-triazine-5,6-diamine (CID 142126715) is 3-(2-chlorophenyl)-5-N-(3-ethyl-3H-isoindol-1-yl)-1,2,4-triazine-5,6-diamine.
What is the SMILES notation for 3-(2-chlorophenyl)-5-N-(3-ethyl-3H-isoindol-1-yl)-1,2,4-triazine-5,6-diamine?
The canonical SMILES for 3-(2-chlorophenyl)-5-N-(3-ethyl-3H-isoindol-1-yl)-1,2,4-triazine-5,6-diamine is CCC1N=C(Nc2nc(-c3ccccc3Cl)nnc2N)c2ccccc21.
What is the InChIKey of 3-(2-chlorophenyl)-5-N-(3-ethyl-3H-isoindol-1-yl)-1,2,4-triazine-5,6-diamine?
The InChIKey is SSFLVRUWFJWVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6/c1-2-15-11-7-3-4-8-12(11)17(22-15)23-19-16(21)25-26-18(24-19)13-9-5-6-10-14(13)20/h3-10,15H,2H2,1H3,(H2,21,25)(H,22,23,24,26).
What are the key properties of 3-(2-chlorophenyl)-5-N-(3-ethyl-3H-isoindol-1-yl)-1,2,4-triazine-5,6-diamine?
3-(2-chlorophenyl)-5-N-(3-ethyl-3H-isoindol-1-yl)-1,2,4-triazine-5,6-diamine has a molecular weight of 364.84 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-N-(3-ethyl-3H-isoindol-1-yl)-1,2,4-triazine-5,6-diamine is sourced from PubChem (CID 142126715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).