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

C23H24N8S — CID 112782139

IUPAC2-N-(2-methylphenyl)-6-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESC=CCn1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nnc1-c1cccc(C)c1
InChIInChI=1S/C23H24N8S/c1-4-12-31-20(17-10-7-8-15(2)13-17)29-30-23(31)32-14-19-26-21(24)28-22(27-19)25-18-11-6-5-9-16(18)3/h4-11,13H,1,12,14H2,2-3H3,(H3,24,25,26,27,28)
InChIKeyQGNXZTDAQNAQNR-UHFFFAOYSA-N
MW444.57 g/mol
LogP4.55
Rot. Bonds8

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

2-N-(2-methylphenyl)-6-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 112782139) has the molecular formula C23H24N8S and a molecular weight of 444.57 g/mol. Its IUPAC name is 2-N-(2-methylphenyl)-6-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-methylphenyl)-6-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
PubChem CID112782139
Molecular FormulaC23H24N8S
Molecular Weight444.57 g/mol
Exact Mass444.18
IUPAC Name2-N-(2-methylphenyl)-6-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESC=CCn1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nnc1-c1cccc(C)c1
InChIInChI=1S/C23H24N8S/c1-4-12-31-20(17-10-7-8-15(2)13-17)29-30-23(31)32-14-19-26-21(24)28-22(27-19)25-18-11-6-5-9-16(18)3/h4-11,13H,1,12,14H2,2-3H3,(H3,24,25,26,27,28)
InChIKeyQGNXZTDAQNAQNR-UHFFFAOYSA-N
XLogP4.55
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-cyclopropyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2571740
6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 46639132
6-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 55374787
3-[(4-bromophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 2205515
N-(5-chloro-2-methylphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730116
2-N-(2-methylphenyl)-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 7891383
1-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4682357
4-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
CID 19643056
2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-6-hydroxy-3-(2-methoxyethyl)pyrimidin-4-one
CID 135558597
2-N-(2-methylphenyl)-6-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 17392170
2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide
CID 126369677

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methylphenyl)-6-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(2-methylphenyl)-6-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine (CID 112782139) is 2-N-(2-methylphenyl)-6-[[5-(3-methylphenyl)-4-prop-2-enyl-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-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(2-methylphenyl)-6-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine is C=CCn1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nnc1-c1cccc(C)c1.
What is the InChIKey of 2-N-(2-methylphenyl)-6-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is QGNXZTDAQNAQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8S/c1-4-12-31-20(17-10-7-8-15(2)13-17)29-30-23(31)32-14-19-26-21(24)28-22(27-19)25-18-11-6-5-9-16(18)3/h4-11,13H,1,12,14H2,2-3H3,(H3,24,25,26,27,28).
What are the key properties of 2-N-(2-methylphenyl)-6-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
2-N-(2-methylphenyl)-6-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 444.57 g/mol, XLogP of 4.55, 8 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-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 112782139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).