3-[(2-chlorophenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indole

C18H15ClN4OS — CID 43813363

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indole
SMILESCOc1ccc2c(c1)c1nnc(SCc3ccccc3Cl)nc1n2C
InChIInChI=1S/C18H15ClN4OS/c1-23-15-8-7-12(24-2)9-13(15)16-17(23)20-18(22-21-16)25-10-11-5-3-4-6-14(11)19/h3-9H,10H2,1-2H3
InChIKeyWHYXFRYYWCJPLQ-UHFFFAOYSA-N
MW370.87 g/mol
LogP4.47
Rot. Bonds4

About 3-[(2-chlorophenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indole

3-[(2-chlorophenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indole (PubChem CID 43813363) has the molecular formula C18H15ClN4OS and a molecular weight of 370.87 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indole
PubChem CID43813363
Molecular FormulaC18H15ClN4OS
Molecular Weight370.87 g/mol
Exact Mass370.07
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indole
SMILESCOc1ccc2c(c1)c1nnc(SCc3ccccc3Cl)nc1n2C
InChIInChI=1S/C18H15ClN4OS/c1-23-15-8-7-12(24-2)9-13(15)16-17(23)20-18(22-21-16)25-10-11-5-3-4-6-14(11)19/h3-9H,10H2,1-2H3
InChIKeyWHYXFRYYWCJPLQ-UHFFFAOYSA-N
XLogP4.47
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.87
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indole (CID 43813363) is 3-[(2-chlorophenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indole is COc1ccc2c(c1)c1nnc(SCc3ccccc3Cl)nc1n2C.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indole?
The InChIKey is WHYXFRYYWCJPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4OS/c1-23-15-8-7-12(24-2)9-13(15)16-17(23)20-18(22-21-16)25-10-11-5-3-4-6-14(11)19/h3-9H,10H2,1-2H3.
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indole?
3-[(2-chlorophenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indole has a molecular weight of 370.87 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 43813363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).