2-N-(2-methylphenyl)-6-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine

C20H20N8S — CID 2105306

IUPAC2-N-(2-methylphenyl)-6-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccccc1Nc1nc(N)nc(CSc2nnc(-c3ccccc3)n2C)n1
InChIInChI=1S/C20H20N8S/c1-13-8-6-7-11-15(13)22-19-24-16(23-18(21)25-19)12-29-20-27-26-17(28(20)2)14-9-4-3-5-10-14/h3-11H,12H2,1-2H3,(H3,21,22,23,24,25)
InChIKeyYFJXUSMJFXQPHC-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.59
Rot. Bonds6

About 2-N-(2-methylphenyl)-6-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine

2-N-(2-methylphenyl)-6-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 2105306) has the molecular formula C20H20N8S and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-N-(2-methylphenyl)-6-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-methylphenyl)-6-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
PubChem CID2105306
Molecular FormulaC20H20N8S
Molecular Weight404.50 g/mol
Exact Mass404.15
IUPAC Name2-N-(2-methylphenyl)-6-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccccc1Nc1nc(N)nc(CSc2nnc(-c3ccccc3)n2C)n1
InChIInChI=1S/C20H20N8S/c1-13-8-6-7-11-15(13)22-19-24-16(23-18(21)25-19)12-29-20-27-26-17(28(20)2)14-9-4-3-5-10-14/h3-11H,12H2,1-2H3,(H3,21,22,23,24,25)
InChIKeyYFJXUSMJFXQPHC-UHFFFAOYSA-N
XLogP3.59
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methylphenyl)-6-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(2-methylphenyl)-6-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine (CID 2105306) is 2-N-(2-methylphenyl)-6-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(2-methylphenyl)-6-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(2-methylphenyl)-6-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine is Cc1ccccc1Nc1nc(N)nc(CSc2nnc(-c3ccccc3)n2C)n1.
What is the InChIKey of 2-N-(2-methylphenyl)-6-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is YFJXUSMJFXQPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8S/c1-13-8-6-7-11-15(13)22-19-24-16(23-18(21)25-19)12-29-20-27-26-17(28(20)2)14-9-4-3-5-10-14/h3-11H,12H2,1-2H3,(H3,21,22,23,24,25).
What are the key properties of 2-N-(2-methylphenyl)-6-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
2-N-(2-methylphenyl)-6-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 404.50 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methylphenyl)-6-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 2105306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).