N-[1-(1-adamantyl)ethyl]-3,6-dichloro-1,2,4-triazin-5-amine

C15H20Cl2N4 — CID 81037312

IUPACN-[1-(1-adamantyl)ethyl]-3,6-dichloro-1,2,4-triazin-5-amine
SMILESCC(Nc1nc(Cl)nnc1Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H20Cl2N4/c1-8(18-13-12(16)20-21-14(17)19-13)15-5-9-2-10(6-15)4-11(3-9)7-15/h8-11H,2-7H2,1H3,(H,18,19,21)
InChIKeyPKQZQJKILJZPKV-UHFFFAOYSA-N
MW327.26 g/mol
LogP4.20
Rot. Bonds3

About N-[1-(1-adamantyl)ethyl]-3,6-dichloro-1,2,4-triazin-5-amine

N-[1-(1-adamantyl)ethyl]-3,6-dichloro-1,2,4-triazin-5-amine (PubChem CID 81037312) has the molecular formula C15H20Cl2N4 and a molecular weight of 327.26 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-3,6-dichloro-1,2,4-triazin-5-amine.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-3,6-dichloro-1,2,4-triazin-5-amine
PubChem CID81037312
Molecular FormulaC15H20Cl2N4
Molecular Weight327.26 g/mol
Exact Mass326.11
IUPAC NameN-[1-(1-adamantyl)ethyl]-3,6-dichloro-1,2,4-triazin-5-amine
SMILESCC(Nc1nc(Cl)nnc1Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H20Cl2N4/c1-8(18-13-12(16)20-21-14(17)19-13)15-5-9-2-10(6-15)4-11(3-9)7-15/h8-11H,2-7H2,1H3,(H,18,19,21)
InChIKeyPKQZQJKILJZPKV-UHFFFAOYSA-N
XLogP4.20
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-3,6-dichloro-1,2,4-triazin-5-amine?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-3,6-dichloro-1,2,4-triazin-5-amine (CID 81037312) is N-[1-(1-adamantyl)ethyl]-3,6-dichloro-1,2,4-triazin-5-amine.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-3,6-dichloro-1,2,4-triazin-5-amine?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-3,6-dichloro-1,2,4-triazin-5-amine is CC(Nc1nc(Cl)nnc1Cl)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-3,6-dichloro-1,2,4-triazin-5-amine?
The InChIKey is PKQZQJKILJZPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N4/c1-8(18-13-12(16)20-21-14(17)19-13)15-5-9-2-10(6-15)4-11(3-9)7-15/h8-11H,2-7H2,1H3,(H,18,19,21).
What are the key properties of N-[1-(1-adamantyl)ethyl]-3,6-dichloro-1,2,4-triazin-5-amine?
N-[1-(1-adamantyl)ethyl]-3,6-dichloro-1,2,4-triazin-5-amine has a molecular weight of 327.26 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-3,6-dichloro-1,2,4-triazin-5-amine is sourced from PubChem (CID 81037312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).