3-N,1-bis(4,6-dichloro-1,3,5-triazin-2-yl)cyclohexa-3,5-diene-1,3-diamine

C12H8Cl4N8 — CID 175900253

IUPAC3-N,1-bis(4,6-dichloro-1,3,5-triazin-2-yl)cyclohexa-3,5-diene-1,3-diamine
SMILESNC1(c2nc(Cl)nc(Cl)n2)C=CC=C(Nc2nc(Cl)nc(Cl)n2)C1
InChIInChI=1S/C12H8Cl4N8/c13-7-19-6(20-8(14)21-7)12(17)3-1-2-5(4-12)18-11-23-9(15)22-10(16)24-11/h1-3H,4,17H2,(H,18,22,23,24)
InChIKeyDIEUBHMWVPIOBG-UHFFFAOYSA-N
MW406.06 g/mol
LogP2.78
Rot. Bonds3

About 3-N,1-bis(4,6-dichloro-1,3,5-triazin-2-yl)cyclohexa-3,5-diene-1,3-diamine

3-N,1-bis(4,6-dichloro-1,3,5-triazin-2-yl)cyclohexa-3,5-diene-1,3-diamine (PubChem CID 175900253) has the molecular formula C12H8Cl4N8 and a molecular weight of 406.06 g/mol. Its IUPAC name is 3-N,1-bis(4,6-dichloro-1,3,5-triazin-2-yl)cyclohexa-3,5-diene-1,3-diamine.

Molecular Properties

Compound Name3-N,1-bis(4,6-dichloro-1,3,5-triazin-2-yl)cyclohexa-3,5-diene-1,3-diamine
PubChem CID175900253
Molecular FormulaC12H8Cl4N8
Molecular Weight406.06 g/mol
Exact Mass403.96
IUPAC Name3-N,1-bis(4,6-dichloro-1,3,5-triazin-2-yl)cyclohexa-3,5-diene-1,3-diamine
SMILESNC1(c2nc(Cl)nc(Cl)n2)C=CC=C(Nc2nc(Cl)nc(Cl)n2)C1
InChIInChI=1S/C12H8Cl4N8/c13-7-19-6(20-8(14)21-7)12(17)3-1-2-5(4-12)18-11-23-9(15)22-10(16)24-11/h1-3H,4,17H2,(H,18,22,23,24)
InChIKeyDIEUBHMWVPIOBG-UHFFFAOYSA-N
XLogP2.78
TPSA115.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.06
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-N,1-bis(4,6-dichloro-1,3,5-triazin-2-yl)cyclohexa-3,5-diene-1,3-diamine?
The IUPAC name of 3-N,1-bis(4,6-dichloro-1,3,5-triazin-2-yl)cyclohexa-3,5-diene-1,3-diamine (CID 175900253) is 3-N,1-bis(4,6-dichloro-1,3,5-triazin-2-yl)cyclohexa-3,5-diene-1,3-diamine.
What is the SMILES notation for 3-N,1-bis(4,6-dichloro-1,3,5-triazin-2-yl)cyclohexa-3,5-diene-1,3-diamine?
The canonical SMILES for 3-N,1-bis(4,6-dichloro-1,3,5-triazin-2-yl)cyclohexa-3,5-diene-1,3-diamine is NC1(c2nc(Cl)nc(Cl)n2)C=CC=C(Nc2nc(Cl)nc(Cl)n2)C1.
What is the InChIKey of 3-N,1-bis(4,6-dichloro-1,3,5-triazin-2-yl)cyclohexa-3,5-diene-1,3-diamine?
The InChIKey is DIEUBHMWVPIOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl4N8/c13-7-19-6(20-8(14)21-7)12(17)3-1-2-5(4-12)18-11-23-9(15)22-10(16)24-11/h1-3H,4,17H2,(H,18,22,23,24).
What are the key properties of 3-N,1-bis(4,6-dichloro-1,3,5-triazin-2-yl)cyclohexa-3,5-diene-1,3-diamine?
3-N,1-bis(4,6-dichloro-1,3,5-triazin-2-yl)cyclohexa-3,5-diene-1,3-diamine has a molecular weight of 406.06 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,1-bis(4,6-dichloro-1,3,5-triazin-2-yl)cyclohexa-3,5-diene-1,3-diamine is sourced from PubChem (CID 175900253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).