3-benzylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole

C16H12N4S — CID 5285645

IUPAC3-benzylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole
SMILESc1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)cc1
InChIInChI=1S/C16H12N4S/c1-2-6-11(7-3-1)10-21-16-18-15-14(19-20-16)12-8-4-5-9-13(12)17-15/h1-9H,10H2,(H,17,18,20)
InChIKeyWBVHPGIBBFVLKN-UHFFFAOYSA-N
MW292.37 g/mol
LogP3.80
Rot. Bonds3

About 3-benzylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole

3-benzylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole (PubChem CID 5285645) has the molecular formula C16H12N4S and a molecular weight of 292.37 g/mol. Its IUPAC name is 3-benzylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name3-benzylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole
PubChem CID5285645
Molecular FormulaC16H12N4S
Molecular Weight292.37 g/mol
Exact Mass292.08
IUPAC Name3-benzylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole
SMILESc1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)cc1
InChIInChI=1S/C16H12N4S/c1-2-6-11(7-3-1)10-21-16-18-15-14(19-20-16)12-8-4-5-9-13(12)17-15/h1-9H,10H2,(H,17,18,20)
InChIKeyWBVHPGIBBFVLKN-UHFFFAOYSA-N
XLogP3.80
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 3-benzylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole (CID 5285645) is 3-benzylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 3-benzylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 3-benzylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole is c1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)cc1.
What is the InChIKey of 3-benzylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole?
The InChIKey is WBVHPGIBBFVLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4S/c1-2-6-11(7-3-1)10-21-16-18-15-14(19-20-16)12-8-4-5-9-13(12)17-15/h1-9H,10H2,(H,17,18,20).
What are the key properties of 3-benzylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole?
3-benzylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole has a molecular weight of 292.37 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 5285645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).