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

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

N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide (PubChem CID 56509743) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name	N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
PubChem CID	56509743
Molecular Formula	C21H26N6O2S
Molecular Weight	426.55 g/mol
Exact Mass	426.18
IUPAC Name	N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILES	C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N(C)CCN3CCCC3)nnc12
InChI	InChI=1S/C21H26N6O2S/c1-3-10-26-19(29)16-8-4-5-9-17(16)27-20(26)22-23-21(27)30-15-18(28)24(2)13-14-25-11-6-7-12-25/h3-5,8-9H,1,6-7,10-15H2,2H3
InChIKey	YCIQBQIFDZBAEK-UHFFFAOYSA-N
XLogP	1.88
TPSA	75.74 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.55
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide?

The IUPAC name of N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide (CID 56509743) is N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide.

What is the SMILES notation for N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide?

The canonical SMILES for N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide is C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N(C)CCN3CCCC3)nnc12.

What is the InChIKey of N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide?

The InChIKey is YCIQBQIFDZBAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-3-10-26-19(29)16-8-4-5-9-17(16)27-20(26)22-23-21(27)30-15-18(28)24(2)13-14-25-11-6-7-12-25/h3-5,8-9H,1,6-7,10-15H2,2H3.

What are the key properties of N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide?

N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide has a molecular weight of 426.55 g/mol, XLogP of 1.88, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide is sourced from PubChem (CID 56509743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).