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

C11H12Cl2N4S — CID 81037604

IUPAC3,6-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1,2,4-triazin-5-amine
SMILESCc1cc(C(C)Nc2nc(Cl)nnc2Cl)c(C)s1
InChIInChI=1S/C11H12Cl2N4S/c1-5-4-8(7(3)18-5)6(2)14-10-9(12)16-17-11(13)15-10/h4,6H,1-3H3,(H,14,15,17)
InChIKeyYKYNWHQCWMAKRZ-UHFFFAOYSA-N
MW303.22 g/mol
LogP4.03
Rot. Bonds3

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

3,6-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1,2,4-triazin-5-amine (PubChem CID 81037604) has the molecular formula C11H12Cl2N4S and a molecular weight of 303.22 g/mol. Its IUPAC name is 3,6-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3,6-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1,2,4-triazin-5-amine
PubChem CID81037604
Molecular FormulaC11H12Cl2N4S
Molecular Weight303.22 g/mol
Exact Mass302.02
IUPAC Name3,6-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1,2,4-triazin-5-amine
SMILESCc1cc(C(C)Nc2nc(Cl)nnc2Cl)c(C)s1
InChIInChI=1S/C11H12Cl2N4S/c1-5-4-8(7(3)18-5)6(2)14-10-9(12)16-17-11(13)15-10/h4,6H,1-3H3,(H,14,15,17)
InChIKeyYKYNWHQCWMAKRZ-UHFFFAOYSA-N
XLogP4.03
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1,2,4-triazin-5-amine?
The IUPAC name of 3,6-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1,2,4-triazin-5-amine (CID 81037604) is 3,6-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1,2,4-triazin-5-amine.
What is the SMILES notation for 3,6-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1,2,4-triazin-5-amine?
The canonical SMILES for 3,6-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1,2,4-triazin-5-amine is Cc1cc(C(C)Nc2nc(Cl)nnc2Cl)c(C)s1.
What is the InChIKey of 3,6-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1,2,4-triazin-5-amine?
The InChIKey is YKYNWHQCWMAKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N4S/c1-5-4-8(7(3)18-5)6(2)14-10-9(12)16-17-11(13)15-10/h4,6H,1-3H3,(H,14,15,17).
What are the key properties of 3,6-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1,2,4-triazin-5-amine?
3,6-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1,2,4-triazin-5-amine has a molecular weight of 303.22 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1,2,4-triazin-5-amine is sourced from PubChem (CID 81037604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).