3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-methyl-5H-[1,2,4]triazino[5,6-b]indole

C17H12ClFN4S — CID 19209164

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-methyl-5H-[1,2,4]triazino[5,6-b]indole
SMILESCc1ccc2[nH]c3nc(SCc4c(F)cccc4Cl)nnc3c2c1
InChIInChI=1S/C17H12ClFN4S/c1-9-5-6-14-10(7-9)15-16(20-14)21-17(23-22-15)24-8-11-12(18)3-2-4-13(11)19/h2-7H,8H2,1H3,(H,20,21,23)
InChIKeyDQQYSQCXGIFLNF-UHFFFAOYSA-N
MW358.83 g/mol
LogP4.90
Rot. Bonds3

About 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-methyl-5H-[1,2,4]triazino[5,6-b]indole

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-methyl-5H-[1,2,4]triazino[5,6-b]indole (PubChem CID 19209164) has the molecular formula C17H12ClFN4S and a molecular weight of 358.83 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-methyl-5H-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-methyl-5H-[1,2,4]triazino[5,6-b]indole
PubChem CID19209164
Molecular FormulaC17H12ClFN4S
Molecular Weight358.83 g/mol
Exact Mass358.05
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-methyl-5H-[1,2,4]triazino[5,6-b]indole
SMILESCc1ccc2[nH]c3nc(SCc4c(F)cccc4Cl)nnc3c2c1
InChIInChI=1S/C17H12ClFN4S/c1-9-5-6-14-10(7-9)15-16(20-14)21-17(23-22-15)24-8-11-12(18)3-2-4-13(11)19/h2-7H,8H2,1H3,(H,20,21,23)
InChIKeyDQQYSQCXGIFLNF-UHFFFAOYSA-N
XLogP4.90
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-methyl-5H-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-methyl-5H-[1,2,4]triazino[5,6-b]indole (CID 19209164) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-methyl-5H-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-methyl-5H-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-methyl-5H-[1,2,4]triazino[5,6-b]indole is Cc1ccc2[nH]c3nc(SCc4c(F)cccc4Cl)nnc3c2c1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-methyl-5H-[1,2,4]triazino[5,6-b]indole?
The InChIKey is DQQYSQCXGIFLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN4S/c1-9-5-6-14-10(7-9)15-16(20-14)21-17(23-22-15)24-8-11-12(18)3-2-4-13(11)19/h2-7H,8H2,1H3,(H,20,21,23).
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-methyl-5H-[1,2,4]triazino[5,6-b]indole?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-methyl-5H-[1,2,4]triazino[5,6-b]indole has a molecular weight of 358.83 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-methyl-5H-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 19209164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).