3-[[4-(carboxymethyl)phenyl]methylsulfanyl]-8-methyl-[1,2,4]triazino[5,6-b]indole-5-carboxylic acid

C20H16N4O4S — CID 25190436

IUPAC3-[[4-(carboxymethyl)phenyl]methylsulfanyl]-8-methyl-[1,2,4]triazino[5,6-b]indole-5-carboxylic acid
SMILESCc1ccc2c(c1)c1nnc(SCc3ccc(CC(=O)O)cc3)nc1n2C(=O)O
InChIInChI=1S/C20H16N4O4S/c1-11-2-7-15-14(8-11)17-18(24(15)20(27)28)21-19(23-22-17)29-10-13-5-3-12(4-6-13)9-16(25)26/h2-8H,9-10H2,1H3,(H,25,26)(H,27,28)
InChIKeyQVMJVFSHVPPKCP-UHFFFAOYSA-N
MW408.44 g/mol
LogP3.73
Rot. Bonds5

About 3-[[4-(carboxymethyl)phenyl]methylsulfanyl]-8-methyl-[1,2,4]triazino[5,6-b]indole-5-carboxylic acid

3-[[4-(carboxymethyl)phenyl]methylsulfanyl]-8-methyl-[1,2,4]triazino[5,6-b]indole-5-carboxylic acid (PubChem CID 25190436) has the molecular formula C20H16N4O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is 3-[[4-(carboxymethyl)phenyl]methylsulfanyl]-8-methyl-[1,2,4]triazino[5,6-b]indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(carboxymethyl)phenyl]methylsulfanyl]-8-methyl-[1,2,4]triazino[5,6-b]indole-5-carboxylic acid
PubChem CID25190436
Molecular FormulaC20H16N4O4S
Molecular Weight408.44 g/mol
Exact Mass408.09
IUPAC Name3-[[4-(carboxymethyl)phenyl]methylsulfanyl]-8-methyl-[1,2,4]triazino[5,6-b]indole-5-carboxylic acid
SMILESCc1ccc2c(c1)c1nnc(SCc3ccc(CC(=O)O)cc3)nc1n2C(=O)O
InChIInChI=1S/C20H16N4O4S/c1-11-2-7-15-14(8-11)17-18(24(15)20(27)28)21-19(23-22-17)29-10-13-5-3-12(4-6-13)9-16(25)26/h2-8H,9-10H2,1H3,(H,25,26)(H,27,28)
InChIKeyQVMJVFSHVPPKCP-UHFFFAOYSA-N
XLogP3.73
TPSA118.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[4-(carboxymethyl)phenyl]methylsulfanyl]-8-methyl-[1,2,4]triazino[5,6-b]indole-5-carboxylic acid with MolForge

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Related Compounds

[3-({2-oxo-2-[(2,4,6-trimethylphenyl)amino]ethyl}sulfanyl)-5H-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
CID 5292658
2-({[(5-isopropyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]acetyl}amino)benzoic acid
CID 5294012
{3-[(4-Dimethylamino-phenylcarbamoyl)-methylsulfanyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl}-acetic acid
CID 6487443
3-[2-(5-Methyl-5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-acetylamino]-benzoic acid
CID 24000844
2-(6,9-Dimethyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-butyric acid ethyl ester
CID 3216472
methyl 2-[(5-benzyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate
CID 2963025
Methyl 4-[({5-methyl-5H-[1,2,4]triazino[5,6-B]indol-3-YL}sulfanyl)methyl]benzoate
CID 5292655
2-((5-Benzyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio)acetic acid
CID 2893537
3-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]propanoic acid
CID 6458958
3-[(5-allyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]propanoic acid
CID 6459335
[3-[(2-Isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 123454435
5-[[5-[(2-Fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpentan-1-one
CID 6411705

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(carboxymethyl)phenyl]methylsulfanyl]-8-methyl-[1,2,4]triazino[5,6-b]indole-5-carboxylic acid?
The IUPAC name of 3-[[4-(carboxymethyl)phenyl]methylsulfanyl]-8-methyl-[1,2,4]triazino[5,6-b]indole-5-carboxylic acid (CID 25190436) is 3-[[4-(carboxymethyl)phenyl]methylsulfanyl]-8-methyl-[1,2,4]triazino[5,6-b]indole-5-carboxylic acid.
What is the SMILES notation for 3-[[4-(carboxymethyl)phenyl]methylsulfanyl]-8-methyl-[1,2,4]triazino[5,6-b]indole-5-carboxylic acid?
The canonical SMILES for 3-[[4-(carboxymethyl)phenyl]methylsulfanyl]-8-methyl-[1,2,4]triazino[5,6-b]indole-5-carboxylic acid is Cc1ccc2c(c1)c1nnc(SCc3ccc(CC(=O)O)cc3)nc1n2C(=O)O.
What is the InChIKey of 3-[[4-(carboxymethyl)phenyl]methylsulfanyl]-8-methyl-[1,2,4]triazino[5,6-b]indole-5-carboxylic acid?
The InChIKey is QVMJVFSHVPPKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S/c1-11-2-7-15-14(8-11)17-18(24(15)20(27)28)21-19(23-22-17)29-10-13-5-3-12(4-6-13)9-16(25)26/h2-8H,9-10H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 3-[[4-(carboxymethyl)phenyl]methylsulfanyl]-8-methyl-[1,2,4]triazino[5,6-b]indole-5-carboxylic acid?
3-[[4-(carboxymethyl)phenyl]methylsulfanyl]-8-methyl-[1,2,4]triazino[5,6-b]indole-5-carboxylic acid has a molecular weight of 408.44 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(carboxymethyl)phenyl]methylsulfanyl]-8-methyl-[1,2,4]triazino[5,6-b]indole-5-carboxylic acid is sourced from PubChem (CID 25190436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).