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

C21H20N8S — CID 7593851

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

2-N-phenyl-6-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 7593851) has the molecular formula C21H20N8S and a molecular weight of 416.51 g/mol. Its IUPAC name is 2-N-phenyl-6-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-phenyl-6-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
• PubChem CID: 7593851
• Molecular Formula: C21H20N8S
• Molecular Weight: 416.51 g/mol
• Exact Mass: 416.15
• IUPAC Name: 2-N-phenyl-6-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
• SMILES: C=CCn1c(SCc2nc(N)nc(Nc3ccccc3)n2)nnc1-c1ccccc1
• InChI: InChI=1S/C21H20N8S/c1-2-13-29-18(15-9-5-3-6-10-15)27-28-21(29)30-14-17-24-19(22)26-20(25-17)23-16-11-7-4-8-12-16/h2-12H,1,13-14H2,(H3,22,23,24,25,26)
• InChIKey: UKCKEVWMQLCKSQ-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 107.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.51
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-phenyl-6-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?

The IUPAC name of 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) is 2-N-phenyl-6-[(5-phenyl-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-phenyl-6-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 2-N-phenyl-6-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine is C=CCn1c(SCc2nc(N)nc(Nc3ccccc3)n2)nnc1-c1ccccc1.

What is the InChIKey of 2-N-phenyl-6-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?

The InChIKey is UKCKEVWMQLCKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8S/c1-2-13-29-18(15-9-5-3-6-10-15)27-28-21(29)30-14-17-24-19(22)26-20(25-17)23-16-11-7-4-8-12-16/h2-12H,1,13-14H2,(H3,22,23,24,25,26).

What are the key properties of 2-N-phenyl-6-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?

2-N-phenyl-6-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 416.51 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-phenyl-6-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 7593851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).