1-(azepan-1-yl)-2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]ethanone

C21H27N5OS — CID 3227421

IUPAC1-(azepan-1-yl)-2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]ethanone
SMILESCC(C)(C)c1nc2ccccc2c2nnc(SCC(=O)N3CCCCCC3)n12
InChIInChI=1S/C21H27N5OS/c1-21(2,3)19-22-16-11-7-6-10-15(16)18-23-24-20(26(18)19)28-14-17(27)25-12-8-4-5-9-13-25/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3
InChIKeyVQKVXGPBFWUKDQ-UHFFFAOYSA-N
MW397.55 g/mol
LogP4.07
Rot. Bonds3

About 1-(azepan-1-yl)-2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]ethanone

1-(azepan-1-yl)-2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]ethanone (PubChem CID 3227421) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]ethanone
PubChem CID3227421
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC Name1-(azepan-1-yl)-2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]ethanone
SMILESCC(C)(C)c1nc2ccccc2c2nnc(SCC(=O)N3CCCCCC3)n12
InChIInChI=1S/C21H27N5OS/c1-21(2,3)19-22-16-11-7-6-10-15(16)18-23-24-20(26(18)19)28-14-17(27)25-12-8-4-5-9-13-25/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3
InChIKeyVQKVXGPBFWUKDQ-UHFFFAOYSA-N
XLogP4.07
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(azepan-1-yl)-2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]ethanone with MolForge

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Related Compounds

2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 3227437
2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone
CID 3227410
5-tert-butyl-2-(2-oxo-2-piperidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-one
CID 16675961
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3-propylquinazolin-4-one
CID 46925071
ethyl 1-[2-[[5-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate
CID 50814896
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-propylquinazolin-4-one
CID 46925066
3-(3-hydroxypropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 18083124
3-benzyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1071926
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3-prop-2-enylquinazolin-4-one
CID 769355
1-(azocan-1-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
CID 78771129
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 9362571
2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 645257

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]ethanone (CID 3227421) is 1-(azepan-1-yl)-2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]ethanone is CC(C)(C)c1nc2ccccc2c2nnc(SCC(=O)N3CCCCCC3)n12.
What is the InChIKey of 1-(azepan-1-yl)-2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]ethanone?
The InChIKey is VQKVXGPBFWUKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS/c1-21(2,3)19-22-16-11-7-6-10-15(16)18-23-24-20(26(18)19)28-14-17(27)25-12-8-4-5-9-13-25/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3.
What are the key properties of 1-(azepan-1-yl)-2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]ethanone?
1-(azepan-1-yl)-2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]ethanone has a molecular weight of 397.55 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 3227421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).