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

C22H23N5OS — CID 1430983

IUPAC2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CSc1nnc2c3ccccc3nc(Cc3ccccc3)n12
InChIInChI=1S/C22H23N5OS/c1-22(2,3)24-19(28)14-29-21-26-25-20-16-11-7-8-12-17(16)23-18(27(20)21)13-15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3,(H,24,28)
InChIKeyWOCVRVRGGDKNLS-UHFFFAOYSA-N
MW405.53 g/mol
LogP3.88
Rot. Bonds5

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

2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-tert-butylacetamide (PubChem CID 1430983) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-tert-butylacetamide
PubChem CID1430983
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC Name2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CSc1nnc2c3ccccc3nc(Cc3ccccc3)n12
InChIInChI=1S/C22H23N5OS/c1-22(2,3)24-19(28)14-29-21-26-25-20-16-11-7-8-12-17(16)23-18(27(20)21)13-15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3,(H,24,28)
InChIKeyWOCVRVRGGDKNLS-UHFFFAOYSA-N
XLogP3.88
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 43817136
2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propylacetamide
CID 43817135
5-benzyl-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-c]quinazoline
CID 43817131
2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]acetamide
CID 3227409
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(tert-butylcarbamoyl)acetamide
CID 7681946
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
N-tert-butyl-2-([1,2,4]triazolo[1,5-c]quinazolin-2-ylsulfanyl)acetamide
CID 17492618
N-tert-butyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2696280
(2R)-2-[[2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]amino]-2-phenylacetamide
CID 92733857
2-(1-benzyltetrazol-5-yl)sulfanyl-N-tert-butylacetamide
CID 51258381
N-tert-butyl-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide
CID 46925698
2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-tert-butylacetamide
CID 2529333

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-tert-butylacetamide?
The IUPAC name of 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-tert-butylacetamide (CID 1430983) is 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-tert-butylacetamide.
What is the SMILES notation for 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-tert-butylacetamide?
The canonical SMILES for 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-tert-butylacetamide is CC(C)(C)NC(=O)CSc1nnc2c3ccccc3nc(Cc3ccccc3)n12.
What is the InChIKey of 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-tert-butylacetamide?
The InChIKey is WOCVRVRGGDKNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-22(2,3)24-19(28)14-29-21-26-25-20-16-11-7-8-12-17(16)23-18(27(20)21)13-15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3,(H,24,28).
What are the key properties of 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-tert-butylacetamide?
2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-tert-butylacetamide has a molecular weight of 405.53 g/mol, XLogP of 3.88, 5 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-tert-butylacetamide is sourced from PubChem (CID 1430983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).