2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propylacetamide

C21H21N5OS — CID 43817135

IUPAC2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nnc2c3ccccc3nc(Cc3ccccc3)n12
InChIInChI=1S/C21H21N5OS/c1-2-12-22-19(27)14-28-21-25-24-20-16-10-6-7-11-17(16)23-18(26(20)21)13-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3,(H,22,27)
InChIKeyVVZCGSBSTWVYSZ-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.49
Rot. Bonds7

About 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propylacetamide

2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propylacetamide (PubChem CID 43817135) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propylacetamide
PubChem CID43817135
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nnc2c3ccccc3nc(Cc3ccccc3)n12
InChIInChI=1S/C21H21N5OS/c1-2-12-22-19(27)14-28-21-25-24-20-16-10-6-7-11-17(16)23-18(26(20)21)13-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3,(H,22,27)
InChIKeyVVZCGSBSTWVYSZ-UHFFFAOYSA-N
XLogP3.49
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-tert-butylacetamide
CID 1430983
2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 43817136
N-benzyl-2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1316230
5-benzyl-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-c]quinazoline
CID 43817131
2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 42734464
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hexylacetamide
CID 42741850
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide
CID 7559078
N-(1,3-benzothiazol-2-yl)-2-[[5-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide
CID 3227461
2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide
CID 2605057
diethyl-[2-[4-oxo-2-[2-oxo-2-(propylamino)ethyl]sulfanylquinazolin-3-yl]ethyl]azanium
CID 7956141
2-[(7-ethyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 3203849
2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-phenylpropyl)acetamide
CID 31432682

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propylacetamide?
The IUPAC name of 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propylacetamide (CID 43817135) is 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propylacetamide.
What is the SMILES notation for 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propylacetamide?
The canonical SMILES for 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propylacetamide is CCCNC(=O)CSc1nnc2c3ccccc3nc(Cc3ccccc3)n12.
What is the InChIKey of 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propylacetamide?
The InChIKey is VVZCGSBSTWVYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-2-12-22-19(27)14-28-21-25-24-20-16-10-6-7-11-17(16)23-18(26(20)21)13-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3,(H,22,27).
What are the key properties of 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propylacetamide?
2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propylacetamide has a molecular weight of 391.50 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propylacetamide is sourced from PubChem (CID 43817135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).