2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid

C14H12N4O2S — CID 3129877

IUPAC2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid
SMILESC=CCn1c2ccccc2c2nnc(SCC(=O)O)nc21
InChIInChI=1S/C14H12N4O2S/c1-2-7-18-10-6-4-3-5-9(10)12-13(18)15-14(17-16-12)21-8-11(19)20/h2-6H,1,7-8H2,(H,19,20)
InChIKeyGRZMXSYAWFMTRL-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.34
Rot. Bonds5

About 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid

2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid (PubChem CID 3129877) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid
PubChem CID3129877
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid
SMILESC=CCn1c2ccccc2c2nnc(SCC(=O)O)nc21
InChIInChI=1S/C14H12N4O2S/c1-2-7-18-10-6-4-3-5-9(10)12-13(18)15-14(17-16-12)21-8-11(19)20/h2-6H,1,7-8H2,(H,19,20)
InChIKeyGRZMXSYAWFMTRL-UHFFFAOYSA-N
XLogP2.34
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_656a(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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
3-butylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole
CID 5752181
5-Ethyl-8-fluoro-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole
CID 2987903
4-[2-[(8-Fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethyl]morpholine
CID 2990846
3-(3,5-Dimethylpyrazol-1-yl)-5-methyl-[1,2,4]triazino[5,6-b]indole
CID 6401200
3-(benzylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole
CID 5285645
N,N-diethyl-2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanamine
CID 2985356
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
Ethyl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
CID 6401440
N-cyclohexyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6401499
N-(2-Fluoro-benzyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-acetamide
CID 8296949

Frequently Asked Questions

What is the IUPAC name of 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid (CID 3129877) is 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid is C=CCn1c2ccccc2c2nnc(SCC(=O)O)nc21.
What is the InChIKey of 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid?
The InChIKey is GRZMXSYAWFMTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-2-7-18-10-6-4-3-5-9(10)12-13(18)15-14(17-16-12)21-8-11(19)20/h2-6H,1,7-8H2,(H,19,20).
What are the key properties of 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid?
2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid has a molecular weight of 300.34 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 3129877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).