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

C22H18N4O2S — CID 7345791

IUPAC1-(4-acetylphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
SMILESC=CCn1c2ccccc2c2nnc(SCC(=O)c3ccc(C(C)=O)cc3)nc21
InChIInChI=1S/C22H18N4O2S/c1-3-12-26-18-7-5-4-6-17(18)20-21(26)23-22(25-24-20)29-13-19(28)16-10-8-15(9-11-16)14(2)27/h3-11H,1,12-13H2,2H3
InChIKeyNRKJZQIZGZTQOT-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.34
Rot. Bonds7

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

1-(4-acetylphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone (PubChem CID 7345791) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-acetylphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
PubChem CID7345791
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Name1-(4-acetylphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
SMILESC=CCn1c2ccccc2c2nnc(SCC(=O)c3ccc(C(C)=O)cc3)nc21
InChIInChI=1S/C22H18N4O2S/c1-3-12-26-18-7-5-4-6-17(18)20-21(26)23-22(25-24-20)29-13-19(28)16-10-8-15(9-11-16)14(2)27/h3-11H,1,12-13H2,2H3
InChIKeyNRKJZQIZGZTQOT-UHFFFAOYSA-N
XLogP4.34
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 17308906
5-prop-2-enyl-3-prop-2-enylsulfanyl-[1,2,4]triazino[5,6-b]indole
CID 2871415
2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione
CID 2876123
2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
CID 5290692
2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pyridin-2-ylacetamide
CID 5286886
(1,3-dioxoisoindol-2-yl)methyl 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
CID 2876351
2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 6412118
1-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone
CID 6412469
2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 3129883
2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-phenylethanone
CID 42805985
2-methyl-N-[4-[2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]phenyl]propanamide
CID 46574474
N-[3-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,2-benzoxazol-5-yl]acetamide
CID 118986348

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-acetylphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone (CID 7345791) is 1-(4-acetylphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-acetylphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-acetylphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone is C=CCn1c2ccccc2c2nnc(SCC(=O)c3ccc(C(C)=O)cc3)nc21.
What is the InChIKey of 1-(4-acetylphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone?
The InChIKey is NRKJZQIZGZTQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S/c1-3-12-26-18-7-5-4-6-17(18)20-21(26)23-22(25-24-20)29-13-19(28)16-10-8-15(9-11-16)14(2)27/h3-11H,1,12-13H2,2H3.
What are the key properties of 1-(4-acetylphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone?
1-(4-acetylphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone has a molecular weight of 402.48 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 7345791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).