2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(1H-1,2,4-triazol-5-yl)acetamide

C16H14N8O2S — CID 55590602

IUPAC2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILESC=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ncn[nH]3)nnc12
InChIInChI=1S/C16H14N8O2S/c1-2-7-23-13(26)10-5-3-4-6-11(10)24-15(23)21-22-16(24)27-8-12(25)19-14-17-9-18-20-14/h2-6,9H,1,7-8H2,(H2,17,18,19,20,25)
InChIKeyIHCLWNDVRUXMEP-UHFFFAOYSA-N
MW382.41 g/mol
LogP1.08
Rot. Bonds6

About 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(1H-1,2,4-triazol-5-yl)acetamide

2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(1H-1,2,4-triazol-5-yl)acetamide (PubChem CID 55590602) has the molecular formula C16H14N8O2S and a molecular weight of 382.41 g/mol. Its IUPAC name is 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(1H-1,2,4-triazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(1H-1,2,4-triazol-5-yl)acetamide
PubChem CID55590602
Molecular FormulaC16H14N8O2S
Molecular Weight382.41 g/mol
Exact Mass382.10
IUPAC Name2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILESC=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ncn[nH]3)nnc12
InChIInChI=1S/C16H14N8O2S/c1-2-7-23-13(26)10-5-3-4-6-11(10)24-15(23)21-22-16(24)27-8-12(25)19-14-17-9-18-20-14/h2-6,9H,1,7-8H2,(H2,17,18,19,20,25)
InChIKeyIHCLWNDVRUXMEP-UHFFFAOYSA-N
XLogP1.08
TPSA122.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(1H-benzimidazol-2-yl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 46665746
N-(2-bromophenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2705443
N-(3,5-dimethylphenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2705431
N-(4-tert-butylphenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2428311
2,2-dimethyl-N-[4-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]phenyl]propanamide
CID 24647266
N-(4-cyanophenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2700803
N-cyclopropyl-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]benzamide
CID 2483025
N-[(2R)-butan-2-yl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2705409
methyl 2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]acetate
CID 2412870
2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-pyrrolidin-1-ylphenyl)acetamide
CID 55814803
N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2119663
N-(3-chloro-4-fluorophenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2408357

Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(1H-1,2,4-triazol-5-yl)acetamide?
The IUPAC name of 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(1H-1,2,4-triazol-5-yl)acetamide (CID 55590602) is 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(1H-1,2,4-triazol-5-yl)acetamide.
What is the SMILES notation for 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(1H-1,2,4-triazol-5-yl)acetamide?
The canonical SMILES for 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(1H-1,2,4-triazol-5-yl)acetamide is C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ncn[nH]3)nnc12.
What is the InChIKey of 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(1H-1,2,4-triazol-5-yl)acetamide?
The InChIKey is IHCLWNDVRUXMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N8O2S/c1-2-7-23-13(26)10-5-3-4-6-11(10)24-15(23)21-22-16(24)27-8-12(25)19-14-17-9-18-20-14/h2-6,9H,1,7-8H2,(H2,17,18,19,20,25).
What are the key properties of 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(1H-1,2,4-triazol-5-yl)acetamide?
2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(1H-1,2,4-triazol-5-yl)acetamide has a molecular weight of 382.41 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(1H-1,2,4-triazol-5-yl)acetamide is sourced from PubChem (CID 55590602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).