5-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole

C17H12N6OS — CID 2963033

IUPAC5-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole
SMILESCn1c2ccccc2c2nnc(SCc3ccc4nonc4c3)nc21
InChIInChI=1S/C17H12N6OS/c1-23-14-5-3-2-4-11(14)15-16(23)18-17(20-19-15)25-9-10-6-7-12-13(8-10)22-24-21-12/h2-8H,9H2,1H3
InChIKeyOEFGNEWXBMYHQO-UHFFFAOYSA-N
MW348.39 g/mol
LogP3.35
Rot. Bonds3

About 5-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole

5-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole (PubChem CID 2963033) has the molecular formula C17H12N6OS and a molecular weight of 348.39 g/mol. Its IUPAC name is 5-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name5-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole
PubChem CID2963033
Molecular FormulaC17H12N6OS
Molecular Weight348.39 g/mol
Exact Mass348.08
IUPAC Name5-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole
SMILESCn1c2ccccc2c2nnc(SCc3ccc4nonc4c3)nc21
InChIInChI=1S/C17H12N6OS/c1-23-14-5-3-2-4-11(14)15-16(23)18-17(20-19-15)25-9-10-6-7-12-13(8-10)22-24-21-12/h2-8H,9H2,1H3
InChIKeyOEFGNEWXBMYHQO-UHFFFAOYSA-N
XLogP3.35
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole with MolForge

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Related Compounds

8-fluoro-5-methyl-3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole
CID 2988303
5-Ethyl-8-fluoro-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole
CID 2987903
3-(3,5-Dimethylpyrazol-1-yl)-5-methyl-[1,2,4]triazino[5,6-b]indole
CID 6401200
N,N-diethyl-2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanamine
CID 2985356
5-[5-(benzylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole
CID 2823079
5-Ethyl-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole
CID 2857275
N,N-Diethyl-2-(9-methyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-acetamide
CID 3147984
3-(Methylsulfanyl)-5-(2-phenylethyl)-5H-[1,2,4]triazino[5,6-b]indole
CID 563972
5-allyl-3-[(2,1,3-benzoxadiazol-5-ylmethyl)thio]-5H-[1,2,4]triazino[5,6-b]indole
CID 2963029
3-[(2,1,3-benzoxadiazol-5-ylmethyl)thio]-5-(2-phenylethyl)-5H-[1,2,4]triazino[5,6-b]indole
CID 2963037
3-(4-Butyl-3,5-dimethyl-1-pyrazolyl)-5-methyl-[1,2,4]triazino[5,6-b]indole
CID 658282
10-allyl-3-(allylthio)-7-methyl-10H-[1,2,4]triazolo[4',3':2,3][1,2,4]triazino[5,6-b]indole
CID 2895788

Frequently Asked Questions

What is the IUPAC name of 5-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole?
The IUPAC name of 5-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole (CID 2963033) is 5-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole.
What is the SMILES notation for 5-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole?
The canonical SMILES for 5-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole is Cn1c2ccccc2c2nnc(SCc3ccc4nonc4c3)nc21.
What is the InChIKey of 5-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole?
The InChIKey is OEFGNEWXBMYHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6OS/c1-23-14-5-3-2-4-11(14)15-16(23)18-17(20-19-15)25-9-10-6-7-12-13(8-10)22-24-21-12/h2-8H,9H2,1H3.
What are the key properties of 5-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole?
5-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole has a molecular weight of 348.39 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2,1,3-benzoxadiazole is sourced from PubChem (CID 2963033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).