2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide

C18H15N7OS — CID 5290692

IUPAC2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
SMILESC=CCn1c2ccccc2c2nnc(SCC(=O)Nc3ncccn3)nc21
InChIInChI=1S/C18H15N7OS/c1-2-10-25-13-7-4-3-6-12(13)15-16(25)22-18(24-23-15)27-11-14(26)21-17-19-8-5-9-20-17/h2-9H,1,10-11H2,(H,19,20,21,26)
InChIKeyIXXDAAKKAFCAEH-UHFFFAOYSA-N
MW377.43 g/mol
LogP2.69
Rot. Bonds6

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

2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide (PubChem CID 5290692) has the molecular formula C18H15N7OS and a molecular weight of 377.43 g/mol. Its IUPAC name is 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide.

Molecular Properties

Compound Name2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
PubChem CID5290692
Molecular FormulaC18H15N7OS
Molecular Weight377.43 g/mol
Exact Mass377.11
IUPAC Name2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
SMILESC=CCn1c2ccccc2c2nnc(SCC(=O)Nc3ncccn3)nc21
InChIInChI=1S/C18H15N7OS/c1-2-10-25-13-7-4-3-6-12(13)15-16(25)22-18(24-23-15)27-11-14(26)21-17-19-8-5-9-20-17/h2-9H,1,10-11H2,(H,19,20,21,26)
InChIKeyIXXDAAKKAFCAEH-UHFFFAOYSA-N
XLogP2.69
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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]-N-pyridin-2-ylacetamide
CID 5286886
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-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 6412118
5-prop-2-enyl-3-prop-2-enylsulfanyl-[1,2,4]triazino[5,6-b]indole
CID 2871415
1-(4-acetylphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
CID 7345791
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]-1-thiophen-2-ylethanone
CID 17308906
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 6413606
(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-[(8-chloro-5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 18808615
N-(2-ethylphenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 7262813
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
CID 3142687

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]-N-pyrimidin-2-ylacetamide?
The IUPAC name of 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide (CID 5290692) is 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide.
What is the SMILES notation for 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide?
The canonical SMILES for 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide is C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3ncccn3)nc21.
What is the InChIKey of 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide?
The InChIKey is IXXDAAKKAFCAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7OS/c1-2-10-25-13-7-4-3-6-12(13)15-16(25)22-18(24-23-15)27-11-14(26)21-17-19-8-5-9-20-17/h2-9H,1,10-11H2,(H,19,20,21,26).
What are the key properties of 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide?
2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide has a molecular weight of 377.43 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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]-N-pyrimidin-2-ylacetamide is sourced from PubChem (CID 5290692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).