6-chloro-3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-1,2,4-triazin-5-amine;3,6-dichloro-1,2,4-triazin-5-amine;methane;1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazine

C29H55Cl3N12O6 — CID 158751405

IUPAC6-chloro-3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-1,2,4-triazin-5-amine;3,6-dichloro-1,2,4-triazin-5-amine;methane;1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazine
SMILESC.COCCOCCOCCN1CCN(c2nnc(Cl)c(N)n2)CC1.COCCOCCOCCN1CCNCC1.Nc1nc(Cl)nnc1Cl
InChIInChI=1S/C14H25ClN6O3.C11H24N2O3.C3H2Cl2N4.CH4/c1-22-8-9-24-11-10-23-7-6-20-2-4-21(5-3-20)14-17-13(16)12(15)18-19-14;1-14-8-9-16-11-10-15-7-6-13-4-2-12-3-5-13;4-1-2(6)7-3(5)9-8-1;/h2-11H2,1H3,(H2,16,17,19);12H,2-11H2,1H3;(H2,6,7,9);1H4
InChIKeyINNJGEYJJNYBEO-UHFFFAOYSA-N
MW774.20 g/mol
LogP0.88
Rot. Bonds19

About 6-chloro-3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-1,2,4-triazin-5-amine;3,6-dichloro-1,2,4-triazin-5-amine;methane;1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazine

6-chloro-3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-1,2,4-triazin-5-amine;3,6-dichloro-1,2,4-triazin-5-amine;methane;1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazine (PubChem CID 158751405) has the molecular formula C29H55Cl3N12O6 and a molecular weight of 774.20 g/mol. Its IUPAC name is 6-chloro-3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-1,2,4-triazin-5-amine;3,6-dichloro-1,2,4-triazin-5-amine;methane;1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazine.

Molecular Properties

Compound Name6-chloro-3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-1,2,4-triazin-5-amine;3,6-dichloro-1,2,4-triazin-5-amine;methane;1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazine
PubChem CID158751405
Molecular FormulaC29H55Cl3N12O6
Molecular Weight774.20 g/mol
Exact Mass772.34
IUPAC Name6-chloro-3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-1,2,4-triazin-5-amine;3,6-dichloro-1,2,4-triazin-5-amine;methane;1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazine
SMILESC.COCCOCCOCCN1CCN(c2nnc(Cl)c(N)n2)CC1.COCCOCCOCCN1CCNCC1.Nc1nc(Cl)nnc1Cl
InChIInChI=1S/C14H25ClN6O3.C11H24N2O3.C3H2Cl2N4.CH4/c1-22-8-9-24-11-10-23-7-6-20-2-4-21(5-3-20)14-17-13(16)12(15)18-19-14;1-14-8-9-16-11-10-15-7-6-13-4-2-12-3-5-13;4-1-2(6)7-3(5)9-8-1;/h2-11H2,1H3,(H2,16,17,19);12H,2-11H2,1H3;(H2,6,7,9);1H4
InChIKeyINNJGEYJJNYBEO-UHFFFAOYSA-N
XLogP0.88
TPSA206.51 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.20
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-1,2,4-triazin-5-amine;3,6-dichloro-1,2,4-triazin-5-amine;methane;1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazine?
The IUPAC name of 6-chloro-3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-1,2,4-triazin-5-amine;3,6-dichloro-1,2,4-triazin-5-amine;methane;1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazine (CID 158751405) is 6-chloro-3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-1,2,4-triazin-5-amine;3,6-dichloro-1,2,4-triazin-5-amine;methane;1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazine.
What is the SMILES notation for 6-chloro-3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-1,2,4-triazin-5-amine;3,6-dichloro-1,2,4-triazin-5-amine;methane;1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazine?
The canonical SMILES for 6-chloro-3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-1,2,4-triazin-5-amine;3,6-dichloro-1,2,4-triazin-5-amine;methane;1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazine is C.COCCOCCOCCN1CCN(c2nnc(Cl)c(N)n2)CC1.COCCOCCOCCN1CCNCC1.Nc1nc(Cl)nnc1Cl.
What is the InChIKey of 6-chloro-3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-1,2,4-triazin-5-amine;3,6-dichloro-1,2,4-triazin-5-amine;methane;1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazine?
The InChIKey is INNJGEYJJNYBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25ClN6O3.C11H24N2O3.C3H2Cl2N4.CH4/c1-22-8-9-24-11-10-23-7-6-20-2-4-21(5-3-20)14-17-13(16)12(15)18-19-14;1-14-8-9-16-11-10-15-7-6-13-4-2-12-3-5-13;4-1-2(6)7-3(5)9-8-1;/h2-11H2,1H3,(H2,16,17,19);12H,2-11H2,1H3;(H2,6,7,9);1H4.
What are the key properties of 6-chloro-3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-1,2,4-triazin-5-amine;3,6-dichloro-1,2,4-triazin-5-amine;methane;1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazine?
6-chloro-3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-1,2,4-triazin-5-amine;3,6-dichloro-1,2,4-triazin-5-amine;methane;1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazine has a molecular weight of 774.20 g/mol, XLogP of 0.88, 19 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-1,2,4-triazin-5-amine;3,6-dichloro-1,2,4-triazin-5-amine;methane;1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazine is sourced from PubChem (CID 158751405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).