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

C17H14N4S — CID 5377944

IUPAC3-[(3-methylphenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole
SMILESCc1cccc(CSc2nnc3c(n2)[nH]c2ccccc23)c1
InChIInChI=1S/C17H14N4S/c1-11-5-4-6-12(9-11)10-22-17-19-16-15(20-21-17)13-7-2-3-8-14(13)18-16/h2-9H,10H2,1H3,(H,18,19,21)
InChIKeyNQBHBHKGULKZOM-UHFFFAOYSA-N
MW306.39 g/mol
LogP4.11
Rot. Bonds3

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

3-[(3-methylphenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole (PubChem CID 5377944) has the molecular formula C17H14N4S and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-[(3-methylphenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name3-[(3-methylphenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole
PubChem CID5377944
Molecular FormulaC17H14N4S
Molecular Weight306.39 g/mol
Exact Mass306.09
IUPAC Name3-[(3-methylphenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole
SMILESCc1cccc(CSc2nnc3c(n2)[nH]c2ccccc23)c1
InChIInChI=1S/C17H14N4S/c1-11-5-4-6-12(9-11)10-22-17-19-16-15(20-21-17)13-7-2-3-8-14(13)18-16/h2-9H,10H2,1H3,(H,18,19,21)
InChIKeyNQBHBHKGULKZOM-UHFFFAOYSA-N
XLogP4.11
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 3-[(3-methylphenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole (CID 5377944) is 3-[(3-methylphenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 3-[(3-methylphenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 3-[(3-methylphenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole is Cc1cccc(CSc2nnc3c(n2)[nH]c2ccccc23)c1.
What is the InChIKey of 3-[(3-methylphenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole?
The InChIKey is NQBHBHKGULKZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4S/c1-11-5-4-6-12(9-11)10-22-17-19-16-15(20-21-17)13-7-2-3-8-14(13)18-16/h2-9H,10H2,1H3,(H,18,19,21).
What are the key properties of 3-[(3-methylphenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole?
3-[(3-methylphenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole has a molecular weight of 306.39 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 5377944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).