2-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one

C13H11F3N4OS — CID 166247008

IUPAC2-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one
SMILESO=C1CCCc2nc(SCc3cn[nH]c3C(F)(F)F)ncc21
InChIInChI=1S/C13H11F3N4OS/c14-13(15,16)11-7(4-18-20-11)6-22-12-17-5-8-9(19-12)2-1-3-10(8)21/h4-5H,1-3,6H2,(H,18,20)
InChIKeySWPAUUKMRYBIMF-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.03
Rot. Bonds3

About 2-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one

2-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 166247008) has the molecular formula C13H11F3N4OS and a molecular weight of 328.32 g/mol. Its IUPAC name is 2-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name2-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one
PubChem CID166247008
Molecular FormulaC13H11F3N4OS
Molecular Weight328.32 g/mol
Exact Mass328.06
IUPAC Name2-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one
SMILESO=C1CCCc2nc(SCc3cn[nH]c3C(F)(F)F)ncc21
InChIInChI=1S/C13H11F3N4OS/c14-13(15,16)11-7(4-18-20-11)6-22-12-17-5-8-9(19-12)2-1-3-10(8)21/h4-5H,1-3,6H2,(H,18,20)
InChIKeySWPAUUKMRYBIMF-UHFFFAOYSA-N
XLogP3.03
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl)acetamide
CID 665464
2-(methylsulfanyl)-6,7-dihydro[1,2,4]triazolo[5,1-b]quinazolin-8(5H)-one
CID 1847344
2-[(3,4,4-trifluoro-3-butenyl)sulfanyl]-6,7-dihydro[1,2,4]triazolo[5,1-b]quinazolin-8(5H)-one
CID 3701026
2-[(2,2-difluoro-1-methylcyclopentyl)methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one
CID 166307254
Methyl [(8-oxo-5,6,7,8-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-2-yl)sulfanyl]acetate
CID 1833599
6,6-dimethyl-2-(methylsulfanyl)-6,7-dihydro[1,2,4]triazolo[5,1-b]quinazolin-8(5H)-one
CID 1840090
2-(ethylthio)-6,7-dihydro[1,2,4]triazolo[5,1-b]quinazolin-8(5H)-one
CID 16490476
2-(propylsulfanyl)-6,7-dihydro[1,2,4]triazolo[5,1-b]quinazolin-8(5H)-one
CID 17027561
6-methyl-2-(methylsulfanyl)-6,7-dihydro[1,2,4]triazolo[5,1-b]quinazolin-8(5H)-one
CID 17228097
2-(prop-2-en-1-ylsulfanyl)-6,7-dihydro[1,2,4]triazolo[5,1-b]quinazolin-8(5H)-one
CID 17607441
2-((5-amino-4H-1,2,4-triazol-3-yl)thio)-N-(5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl)acetamide
CID 17190321
2-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]-N-(5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl)acetamide
CID 16490638

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 2-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one (CID 166247008) is 2-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 2-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 2-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one is O=C1CCCc2nc(SCc3cn[nH]c3C(F)(F)F)ncc21.
What is the InChIKey of 2-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is SWPAUUKMRYBIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4OS/c14-13(15,16)11-7(4-18-20-11)6-22-12-17-5-8-9(19-12)2-1-3-10(8)21/h4-5H,1-3,6H2,(H,18,20).
What are the key properties of 2-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one?
2-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 328.32 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 166247008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).