3-methylsulfanyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole

C18H16N4S — CID 563972

IUPAC3-methylsulfanyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole
SMILESCSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1
InChIInChI=1S/C18H16N4S/c1-23-18-19-17-16(20-21-18)14-9-5-6-10-15(14)22(17)12-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
InChIKeyDTTDVOXGZPVSPR-UHFFFAOYSA-N
MW320.42 g/mol
LogP3.94
Rot. Bonds4

About 3-methylsulfanyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole

3-methylsulfanyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole (PubChem CID 563972) has the molecular formula C18H16N4S and a molecular weight of 320.42 g/mol. Its IUPAC name is 3-methylsulfanyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name3-methylsulfanyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole
PubChem CID563972
Molecular FormulaC18H16N4S
Molecular Weight320.42 g/mol
Exact Mass320.11
IUPAC Name3-methylsulfanyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole
SMILESCSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1
InChIInChI=1S/C18H16N4S/c1-23-18-19-17-16(20-21-18)14-9-5-6-10-15(14)22(17)12-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
InChIKeyDTTDVOXGZPVSPR-UHFFFAOYSA-N
XLogP3.94
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 3-methylsulfanyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole (CID 563972) is 3-methylsulfanyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 3-methylsulfanyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 3-methylsulfanyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole is CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1.
What is the InChIKey of 3-methylsulfanyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole?
The InChIKey is DTTDVOXGZPVSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4S/c1-23-18-19-17-16(20-21-18)14-9-5-6-10-15(14)22(17)12-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3.
What are the key properties of 3-methylsulfanyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole?
3-methylsulfanyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole has a molecular weight of 320.42 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 563972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).