5-(2,6-dimethoxyphenyl)-N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1,2,4-triazin-3-amine

C18H21N5O2S — CID 68561890

IUPAC5-(2,6-dimethoxyphenyl)-N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1,2,4-triazin-3-amine
SMILESCOc1cccc(OC)c1-c1cnnc(NC(C)c2nc(C)c(C)s2)n1
InChIInChI=1S/C18H21N5O2S/c1-10-12(3)26-17(20-10)11(2)21-18-22-13(9-19-23-18)16-14(24-4)7-6-8-15(16)25-5/h6-9,11H,1-5H3,(H,21,22,23)
InChIKeyYCEJJVVFPCHCCZ-UHFFFAOYSA-N
MW371.47 g/mol
LogP3.80
Rot. Bonds6

About 5-(2,6-dimethoxyphenyl)-N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1,2,4-triazin-3-amine

5-(2,6-dimethoxyphenyl)-N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1,2,4-triazin-3-amine (PubChem CID 68561890) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 5-(2,6-dimethoxyphenyl)-N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-(2,6-dimethoxyphenyl)-N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1,2,4-triazin-3-amine
PubChem CID68561890
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name5-(2,6-dimethoxyphenyl)-N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1,2,4-triazin-3-amine
SMILESCOc1cccc(OC)c1-c1cnnc(NC(C)c2nc(C)c(C)s2)n1
InChIInChI=1S/C18H21N5O2S/c1-10-12(3)26-17(20-10)11(2)21-18-22-13(9-19-23-18)16-14(24-4)7-6-8-15(16)25-5/h6-9,11H,1-5H3,(H,21,22,23)
InChIKeyYCEJJVVFPCHCCZ-UHFFFAOYSA-N
XLogP3.80
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethoxyphenyl)-N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1,2,4-triazin-3-amine?
The IUPAC name of 5-(2,6-dimethoxyphenyl)-N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1,2,4-triazin-3-amine (CID 68561890) is 5-(2,6-dimethoxyphenyl)-N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-(2,6-dimethoxyphenyl)-N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1,2,4-triazin-3-amine?
The canonical SMILES for 5-(2,6-dimethoxyphenyl)-N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1,2,4-triazin-3-amine is COc1cccc(OC)c1-c1cnnc(NC(C)c2nc(C)c(C)s2)n1.
What is the InChIKey of 5-(2,6-dimethoxyphenyl)-N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1,2,4-triazin-3-amine?
The InChIKey is YCEJJVVFPCHCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-10-12(3)26-17(20-10)11(2)21-18-22-13(9-19-23-18)16-14(24-4)7-6-8-15(16)25-5/h6-9,11H,1-5H3,(H,21,22,23).
What are the key properties of 5-(2,6-dimethoxyphenyl)-N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1,2,4-triazin-3-amine?
5-(2,6-dimethoxyphenyl)-N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1,2,4-triazin-3-amine has a molecular weight of 371.47 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethoxyphenyl)-N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 68561890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).