6-methyl-3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-triazin-5-amine

C16H16N4S — CID 53155987

IUPAC6-methyl-3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-triazin-5-amine
SMILESCc1ccc(-c2nnc(C)c(NCc3cccs3)n2)cc1
InChIInChI=1S/C16H16N4S/c1-11-5-7-13(8-6-11)16-18-15(12(2)19-20-16)17-10-14-4-3-9-21-14/h3-9H,10H2,1-2H3,(H,17,18,20)
InChIKeyDWZLBUPMFNKAJC-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.83
Rot. Bonds4

About 6-methyl-3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-triazin-5-amine

6-methyl-3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-triazin-5-amine (PubChem CID 53155987) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 6-methyl-3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name6-methyl-3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-triazin-5-amine
PubChem CID53155987
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name6-methyl-3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-triazin-5-amine
SMILESCc1ccc(-c2nnc(C)c(NCc3cccs3)n2)cc1
InChIInChI=1S/C16H16N4S/c1-11-5-7-13(8-6-11)16-18-15(12(2)19-20-16)17-10-14-4-3-9-21-14/h3-9H,10H2,1-2H3,(H,17,18,20)
InChIKeyDWZLBUPMFNKAJC-UHFFFAOYSA-N
XLogP3.83
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-triazin-5-amine?
The IUPAC name of 6-methyl-3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-triazin-5-amine (CID 53155987) is 6-methyl-3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-triazin-5-amine.
What is the SMILES notation for 6-methyl-3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-triazin-5-amine?
The canonical SMILES for 6-methyl-3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-triazin-5-amine is Cc1ccc(-c2nnc(C)c(NCc3cccs3)n2)cc1.
What is the InChIKey of 6-methyl-3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-triazin-5-amine?
The InChIKey is DWZLBUPMFNKAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-11-5-7-13(8-6-11)16-18-15(12(2)19-20-16)17-10-14-4-3-9-21-14/h3-9H,10H2,1-2H3,(H,17,18,20).
What are the key properties of 6-methyl-3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-triazin-5-amine?
6-methyl-3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-triazin-5-amine has a molecular weight of 296.40 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-triazin-5-amine is sourced from PubChem (CID 53155987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).