4-benzylsulfanyl-6-ethynyl-1,3,5-triazin-2-amine

C12H10N4S — CID 135086364

IUPAC4-benzylsulfanyl-6-ethynyl-1,3,5-triazin-2-amine
SMILESC#Cc1nc(N)nc(SCc2ccccc2)n1
InChIInChI=1S/C12H10N4S/c1-2-10-14-11(13)16-12(15-10)17-8-9-6-4-3-5-7-9/h1,3-7H,8H2,(H2,13,14,15,16)
InChIKeyHIVPACKJQLDXML-UHFFFAOYSA-N
MW242.31 g/mol
LogP1.73
Rot. Bonds3

About 4-benzylsulfanyl-6-ethynyl-1,3,5-triazin-2-amine

4-benzylsulfanyl-6-ethynyl-1,3,5-triazin-2-amine (PubChem CID 135086364) has the molecular formula C12H10N4S and a molecular weight of 242.31 g/mol. Its IUPAC name is 4-benzylsulfanyl-6-ethynyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-benzylsulfanyl-6-ethynyl-1,3,5-triazin-2-amine
PubChem CID135086364
Molecular FormulaC12H10N4S
Molecular Weight242.31 g/mol
Exact Mass242.06
IUPAC Name4-benzylsulfanyl-6-ethynyl-1,3,5-triazin-2-amine
SMILESC#Cc1nc(N)nc(SCc2ccccc2)n1
InChIInChI=1S/C12H10N4S/c1-2-10-14-11(13)16-12(15-10)17-8-9-6-4-3-5-7-9/h1,3-7H,8H2,(H2,13,14,15,16)
InChIKeyHIVPACKJQLDXML-UHFFFAOYSA-N
XLogP1.73
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-6-ethynyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-benzylsulfanyl-6-ethynyl-1,3,5-triazin-2-amine (CID 135086364) is 4-benzylsulfanyl-6-ethynyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-benzylsulfanyl-6-ethynyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-benzylsulfanyl-6-ethynyl-1,3,5-triazin-2-amine is C#Cc1nc(N)nc(SCc2ccccc2)n1.
What is the InChIKey of 4-benzylsulfanyl-6-ethynyl-1,3,5-triazin-2-amine?
The InChIKey is HIVPACKJQLDXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4S/c1-2-10-14-11(13)16-12(15-10)17-8-9-6-4-3-5-7-9/h1,3-7H,8H2,(H2,13,14,15,16).
What are the key properties of 4-benzylsulfanyl-6-ethynyl-1,3,5-triazin-2-amine?
4-benzylsulfanyl-6-ethynyl-1,3,5-triazin-2-amine has a molecular weight of 242.31 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-6-ethynyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 135086364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).