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

C20H20N8S — CID 7593816

IUPAC6-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCc1nnc(SCc2nc(N)nc(Nc3ccccc3)n2)n1Cc1ccccc1
InChIInChI=1S/C20H20N8S/c1-14-26-27-20(28(14)12-15-8-4-2-5-9-15)29-13-17-23-18(21)25-19(24-17)22-16-10-6-3-7-11-16/h2-11H,12-13H2,1H3,(H3,21,22,23,24,25)
InChIKeyFUMLMARSLQZTAK-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.44
Rot. Bonds7

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

6-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 7593816) has the molecular formula C20H20N8S and a molecular weight of 404.50 g/mol. Its IUPAC name is 6-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
PubChem CID7593816
Molecular FormulaC20H20N8S
Molecular Weight404.50 g/mol
Exact Mass404.15
IUPAC Name6-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCc1nnc(SCc2nc(N)nc(Nc3ccccc3)n2)n1Cc1ccccc1
InChIInChI=1S/C20H20N8S/c1-14-26-27-20(28(14)12-15-8-4-2-5-9-15)29-13-17-23-18(21)25-19(24-17)22-16-10-6-3-7-11-16/h2-11H,12-13H2,1H3,(H3,21,22,23,24,25)
InChIKeyFUMLMARSLQZTAK-UHFFFAOYSA-N
XLogP3.44
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

6-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 27238789
2-N-phenyl-6-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 7593851
6-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 1265290
6-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 40507353
3-[5-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 27625395
6-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 28566704
6-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 39415790
6-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 7631440
1-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 28595728
4-benzyl-3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 7988898
6-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 55866773
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
CID 3228152

Frequently Asked Questions

What is the IUPAC name of 6-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (CID 7593816) is 6-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is Cc1nnc(SCc2nc(N)nc(Nc3ccccc3)n2)n1Cc1ccccc1.
What is the InChIKey of 6-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is FUMLMARSLQZTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8S/c1-14-26-27-20(28(14)12-15-8-4-2-5-9-15)29-13-17-23-18(21)25-19(24-17)22-16-10-6-3-7-11-16/h2-11H,12-13H2,1H3,(H3,21,22,23,24,25).
What are the key properties of 6-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
6-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 404.50 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 7593816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).