3-[(2,4-dichlorophenyl)methylsulfanyl]-6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indole

C18H14Cl2N4S — CID 6411049

IUPAC3-[(2,4-dichlorophenyl)methylsulfanyl]-6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indole
SMILESCc1cc(C)c2[nH]c3nc(SCc4ccc(Cl)cc4Cl)nnc3c2c1
InChIInChI=1S/C18H14Cl2N4S/c1-9-5-10(2)15-13(6-9)16-17(21-15)22-18(24-23-16)25-8-11-3-4-12(19)7-14(11)20/h3-7H,8H2,1-2H3,(H,21,22,24)
InChIKeyBKWHDYODJNFFEW-UHFFFAOYSA-N
MW389.31 g/mol
LogP5.72
Rot. Bonds3

About 3-[(2,4-dichlorophenyl)methylsulfanyl]-6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indole

3-[(2,4-dichlorophenyl)methylsulfanyl]-6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indole (PubChem CID 6411049) has the molecular formula C18H14Cl2N4S and a molecular weight of 389.31 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methylsulfanyl]-6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methylsulfanyl]-6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indole
PubChem CID6411049
Molecular FormulaC18H14Cl2N4S
Molecular Weight389.31 g/mol
Exact Mass388.03
IUPAC Name3-[(2,4-dichlorophenyl)methylsulfanyl]-6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indole
SMILESCc1cc(C)c2[nH]c3nc(SCc4ccc(Cl)cc4Cl)nnc3c2c1
InChIInChI=1S/C18H14Cl2N4S/c1-9-5-10(2)15-13(6-9)16-17(21-15)22-18(24-23-16)25-8-11-3-4-12(19)7-14(11)20/h3-7H,8H2,1-2H3,(H,21,22,24)
InChIKeyBKWHDYODJNFFEW-UHFFFAOYSA-N
XLogP5.72
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.31
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(2,4-dichlorophenyl)methylsulfanyl]-6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indole with MolForge

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Related Compounds

6,8-dimethyl-3-prop-2-enylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole
CID 6407471
N-(3-chloro-4-methylphenyl)-2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 6403233
3-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate
CID 7431127
2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-diphenylacetamide
CID 6403232
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-methyl-5H-[1,2,4]triazino[5,6-b]indole
CID 19209164
3-[(2,5-dimethylphenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole
CID 8916968
2-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-5,6,7,8-tetrahydroquinazoline
CID 2205300
N-(3-chloro-4-methylphenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 6411063
4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169288
2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 43936442
2-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65299550
5-(4-tert-butylphenyl)-3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 2743248

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indole (CID 6411049) is 3-[(2,4-dichlorophenyl)methylsulfanyl]-6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methylsulfanyl]-6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methylsulfanyl]-6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indole is Cc1cc(C)c2[nH]c3nc(SCc4ccc(Cl)cc4Cl)nnc3c2c1.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methylsulfanyl]-6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indole?
The InChIKey is BKWHDYODJNFFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4S/c1-9-5-10(2)15-13(6-9)16-17(21-15)22-18(24-23-16)25-8-11-3-4-12(19)7-14(11)20/h3-7H,8H2,1-2H3,(H,21,22,24).
What are the key properties of 3-[(2,4-dichlorophenyl)methylsulfanyl]-6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indole?
3-[(2,4-dichlorophenyl)methylsulfanyl]-6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indole has a molecular weight of 389.31 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methylsulfanyl]-6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 6411049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).