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

C16H18N4OS — CID 3227439

IUPAC1-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc2c3ccccc3nc(C(C)(C)C)n12
InChIInChI=1S/C16H18N4OS/c1-10(21)9-22-15-19-18-13-11-7-5-6-8-12(11)17-14(20(13)15)16(2,3)4/h5-8H,9H2,1-4H3
InChIKeyDLOKTODMFVLVJH-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.26
Rot. Bonds3

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

1-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]propan-2-one (PubChem CID 3227439) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]propan-2-one
PubChem CID3227439
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name1-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc2c3ccccc3nc(C(C)(C)C)n12
InChIInChI=1S/C16H18N4OS/c1-10(21)9-22-15-19-18-13-11-7-5-6-8-12(11)17-14(20(13)15)16(2,3)4/h5-8H,9H2,1-4H3
InChIKeyDLOKTODMFVLVJH-UHFFFAOYSA-N
XLogP3.26
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]propan-2-one?
The IUPAC name of 1-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]propan-2-one (CID 3227439) is 1-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]propan-2-one.
What is the SMILES notation for 1-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]propan-2-one?
The canonical SMILES for 1-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]propan-2-one is CC(=O)CSc1nnc2c3ccccc3nc(C(C)(C)C)n12.
What is the InChIKey of 1-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]propan-2-one?
The InChIKey is DLOKTODMFVLVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-10(21)9-22-15-19-18-13-11-7-5-6-8-12(11)17-14(20(13)15)16(2,3)4/h5-8H,9H2,1-4H3.
What are the key properties of 1-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]propan-2-one?
1-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]propan-2-one has a molecular weight of 314.41 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]propan-2-one is sourced from PubChem (CID 3227439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).