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

C17H13BrN4S — CID 2938367

IUPAC3-[(3-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazino[5,6-b]indole
SMILESCn1c2ccccc2c2nnc(SCc3cccc(Br)c3)nc21
InChIInChI=1S/C17H13BrN4S/c1-22-14-8-3-2-7-13(14)15-16(22)19-17(21-20-15)23-10-11-5-4-6-12(18)9-11/h2-9H,10H2,1H3
InChIKeyCZBBEPOCFBIYSK-UHFFFAOYSA-N
MW385.29 g/mol
LogP4.57
Rot. Bonds3

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

3-[(3-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazino[5,6-b]indole (PubChem CID 2938367) has the molecular formula C17H13BrN4S and a molecular weight of 385.29 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name3-[(3-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazino[5,6-b]indole
PubChem CID2938367
Molecular FormulaC17H13BrN4S
Molecular Weight385.29 g/mol
Exact Mass384.00
IUPAC Name3-[(3-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazino[5,6-b]indole
SMILESCn1c2ccccc2c2nnc(SCc3cccc(Br)c3)nc21
InChIInChI=1S/C17H13BrN4S/c1-22-14-8-3-2-7-13(14)15-16(22)19-17(21-20-15)23-10-11-5-4-6-12(18)9-11/h2-9H,10H2,1H3
InChIKeyCZBBEPOCFBIYSK-UHFFFAOYSA-N
XLogP4.57
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-bromo-3-[(4-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazino[5,6-b]indole
CID 6407295
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid
CID 3129853
3-[(3-fluorophenyl)methylsulfanyl]-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole
CID 6417094
3-benzylsulfanyl-5-ethyl-[1,2,4]triazino[5,6-b]indole
CID 5308853
5-methyl-3-(2-phenoxyethylsulfanyl)-[1,2,4]triazino[5,6-b]indole
CID 5296943
2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
CID 6964362
N-[(4-methylphenyl)methyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813192
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-ethyl-[1,2,4]triazino[5,6-b]indole
CID 7262779
N,N-diethyl-3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide
CID 6414823
3-[[2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid
CID 126843732
5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 47158248
N-(2,6-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813183

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazino[5,6-b]indole (CID 2938367) is 3-[(3-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 3-[(3-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 3-[(3-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazino[5,6-b]indole is Cn1c2ccccc2c2nnc(SCc3cccc(Br)c3)nc21.
What is the InChIKey of 3-[(3-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazino[5,6-b]indole?
The InChIKey is CZBBEPOCFBIYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4S/c1-22-14-8-3-2-7-13(14)15-16(22)19-17(21-20-15)23-10-11-5-4-6-12(18)9-11/h2-9H,10H2,1H3.
What are the key properties of 3-[(3-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazino[5,6-b]indole?
3-[(3-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazino[5,6-b]indole has a molecular weight of 385.29 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 2938367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).