8-methyl-5-(2-phenylethyl)-3-propan-2-ylsulfanyl-[1,2,4]triazino[5,6-b]indole

C21H22N4S — CID 6412016

IUPAC8-methyl-5-(2-phenylethyl)-3-propan-2-ylsulfanyl-[1,2,4]triazino[5,6-b]indole
SMILESCc1ccc2c(c1)c1nnc(SC(C)C)nc1n2CCc1ccccc1
InChIInChI=1S/C21H22N4S/c1-14(2)26-21-22-20-19(23-24-21)17-13-15(3)9-10-18(17)25(20)12-11-16-7-5-4-6-8-16/h4-10,13-14H,11-12H2,1-3H3
InChIKeyRUAVYUZZEDXBFF-UHFFFAOYSA-N
MW362.50 g/mol
LogP5.03
Rot. Bonds5

About 8-methyl-5-(2-phenylethyl)-3-propan-2-ylsulfanyl-[1,2,4]triazino[5,6-b]indole

8-methyl-5-(2-phenylethyl)-3-propan-2-ylsulfanyl-[1,2,4]triazino[5,6-b]indole (PubChem CID 6412016) has the molecular formula C21H22N4S and a molecular weight of 362.50 g/mol. Its IUPAC name is 8-methyl-5-(2-phenylethyl)-3-propan-2-ylsulfanyl-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name8-methyl-5-(2-phenylethyl)-3-propan-2-ylsulfanyl-[1,2,4]triazino[5,6-b]indole
PubChem CID6412016
Molecular FormulaC21H22N4S
Molecular Weight362.50 g/mol
Exact Mass362.16
IUPAC Name8-methyl-5-(2-phenylethyl)-3-propan-2-ylsulfanyl-[1,2,4]triazino[5,6-b]indole
SMILESCc1ccc2c(c1)c1nnc(SC(C)C)nc1n2CCc1ccccc1
InChIInChI=1S/C21H22N4S/c1-14(2)26-21-22-20-19(23-24-21)17-13-15(3)9-10-18(17)25(20)12-11-16-7-5-4-6-8-16/h4-10,13-14H,11-12H2,1-3H3
InChIKeyRUAVYUZZEDXBFF-UHFFFAOYSA-N
XLogP5.03
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.50
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-5-(2-phenylethyl)-3-propan-2-ylsulfanyl-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 8-methyl-5-(2-phenylethyl)-3-propan-2-ylsulfanyl-[1,2,4]triazino[5,6-b]indole (CID 6412016) is 8-methyl-5-(2-phenylethyl)-3-propan-2-ylsulfanyl-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 8-methyl-5-(2-phenylethyl)-3-propan-2-ylsulfanyl-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 8-methyl-5-(2-phenylethyl)-3-propan-2-ylsulfanyl-[1,2,4]triazino[5,6-b]indole is Cc1ccc2c(c1)c1nnc(SC(C)C)nc1n2CCc1ccccc1.
What is the InChIKey of 8-methyl-5-(2-phenylethyl)-3-propan-2-ylsulfanyl-[1,2,4]triazino[5,6-b]indole?
The InChIKey is RUAVYUZZEDXBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4S/c1-14(2)26-21-22-20-19(23-24-21)17-13-15(3)9-10-18(17)25(20)12-11-16-7-5-4-6-8-16/h4-10,13-14H,11-12H2,1-3H3.
What are the key properties of 8-methyl-5-(2-phenylethyl)-3-propan-2-ylsulfanyl-[1,2,4]triazino[5,6-b]indole?
8-methyl-5-(2-phenylethyl)-3-propan-2-ylsulfanyl-[1,2,4]triazino[5,6-b]indole has a molecular weight of 362.50 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-5-(2-phenylethyl)-3-propan-2-ylsulfanyl-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 6412016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).