5-[(3-methylphenyl)methyl]-3-prop-2-ynylsulfanyl-[1,2,4]triazino[5,6-b]indole

C20H16N4S — CID 42805991

IUPAC5-[(3-methylphenyl)methyl]-3-prop-2-ynylsulfanyl-[1,2,4]triazino[5,6-b]indole
SMILESC#CCSc1nnc2c3ccccc3n(Cc3cccc(C)c3)c2n1
InChIInChI=1S/C20H16N4S/c1-3-11-25-20-21-19-18(22-23-20)16-9-4-5-10-17(16)24(19)13-15-8-6-7-14(2)12-15/h1,4-10,12H,11,13H2,2H3
InChIKeyPPVZDHMLJVMEHC-UHFFFAOYSA-N
MW344.44 g/mol
LogP4.06
Rot. Bonds4

About 5-[(3-methylphenyl)methyl]-3-prop-2-ynylsulfanyl-[1,2,4]triazino[5,6-b]indole

5-[(3-methylphenyl)methyl]-3-prop-2-ynylsulfanyl-[1,2,4]triazino[5,6-b]indole (PubChem CID 42805991) has the molecular formula C20H16N4S and a molecular weight of 344.44 g/mol. Its IUPAC name is 5-[(3-methylphenyl)methyl]-3-prop-2-ynylsulfanyl-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name5-[(3-methylphenyl)methyl]-3-prop-2-ynylsulfanyl-[1,2,4]triazino[5,6-b]indole
PubChem CID42805991
Molecular FormulaC20H16N4S
Molecular Weight344.44 g/mol
Exact Mass344.11
IUPAC Name5-[(3-methylphenyl)methyl]-3-prop-2-ynylsulfanyl-[1,2,4]triazino[5,6-b]indole
SMILESC#CCSc1nnc2c3ccccc3n(Cc3cccc(C)c3)c2n1
InChIInChI=1S/C20H16N4S/c1-3-11-25-20-21-19-18(22-23-20)16-9-4-5-10-17(16)24(19)13-15-8-6-7-14(2)12-15/h1,4-10,12H,11,13H2,2H3
InChIKeyPPVZDHMLJVMEHC-UHFFFAOYSA-N
XLogP4.06
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-phenylethanone
CID 42805985
2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 42737667
1-(3-methoxyphenyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone
CID 42805988
N-(3,3-diphenylpropyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 42658309
4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propylbutanamide
CID 6413572
N-benzhydryl-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 42737674
4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 6414001
5-benzyl-8-methyl-3-(2-phenylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole
CID 6411380
5-benzyl-8-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole
CID 6400963
3-benzylsulfanyl-5-ethyl-[1,2,4]triazino[5,6-b]indole
CID 5308853
methane;9-[(3-methylphenyl)methyl]carbazole
CID 159308792
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 42737576

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylphenyl)methyl]-3-prop-2-ynylsulfanyl-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 5-[(3-methylphenyl)methyl]-3-prop-2-ynylsulfanyl-[1,2,4]triazino[5,6-b]indole (CID 42805991) is 5-[(3-methylphenyl)methyl]-3-prop-2-ynylsulfanyl-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 5-[(3-methylphenyl)methyl]-3-prop-2-ynylsulfanyl-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 5-[(3-methylphenyl)methyl]-3-prop-2-ynylsulfanyl-[1,2,4]triazino[5,6-b]indole is C#CCSc1nnc2c3ccccc3n(Cc3cccc(C)c3)c2n1.
What is the InChIKey of 5-[(3-methylphenyl)methyl]-3-prop-2-ynylsulfanyl-[1,2,4]triazino[5,6-b]indole?
The InChIKey is PPVZDHMLJVMEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4S/c1-3-11-25-20-21-19-18(22-23-20)16-9-4-5-10-17(16)24(19)13-15-8-6-7-14(2)12-15/h1,4-10,12H,11,13H2,2H3.
What are the key properties of 5-[(3-methylphenyl)methyl]-3-prop-2-ynylsulfanyl-[1,2,4]triazino[5,6-b]indole?
5-[(3-methylphenyl)methyl]-3-prop-2-ynylsulfanyl-[1,2,4]triazino[5,6-b]indole has a molecular weight of 344.44 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylphenyl)methyl]-3-prop-2-ynylsulfanyl-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 42805991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).