2-benzylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one

C16H16N4OS — CID 2041235

IUPAC2-benzylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
SMILESO=c1c2c(nc3nc(SCc4ccccc4)[nH]n13)CCCC2
InChIInChI=1S/C16H16N4OS/c21-14-12-8-4-5-9-13(12)17-15-18-16(19-20(14)15)22-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,17,18,19)
InChIKeyDTRHJNJAAWTNRD-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.59
Rot. Bonds3

About 2-benzylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one

2-benzylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one (PubChem CID 2041235) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 2-benzylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one.

Molecular Properties

Compound Name2-benzylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
PubChem CID2041235
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name2-benzylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
SMILESO=c1c2c(nc3nc(SCc4ccccc4)[nH]n13)CCCC2
InChIInChI=1S/C16H16N4OS/c21-14-12-8-4-5-9-13(12)17-15-18-16(19-20(14)15)22-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,17,18,19)
InChIKeyDTRHJNJAAWTNRD-UHFFFAOYSA-N
XLogP2.59
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-benzylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one with MolForge

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Launch Full Analysis

Related Compounds

N-(2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-11-yl)-2-phenylacetamide
CID 6461169
2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
CID 12023100
11-(phenoxymethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
CID 1266131
11-benzyl-5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 648481
2-benzylsulfanyl-3-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 7748660
2-[(2-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
CID 46263249
2-(2-benzylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetamide
CID 7748698
2-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135463918
2-pyridin-3-yl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
CID 6498209
3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 136923072
2-[(4-aminophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136923254
2-[(4-tert-butylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135546853

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
The IUPAC name of 2-benzylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one (CID 2041235) is 2-benzylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one.
What is the SMILES notation for 2-benzylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
The canonical SMILES for 2-benzylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one is O=c1c2c(nc3nc(SCc4ccccc4)[nH]n13)CCCC2.
What is the InChIKey of 2-benzylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
The InChIKey is DTRHJNJAAWTNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c21-14-12-8-4-5-9-13(12)17-15-18-16(19-20(14)15)22-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,17,18,19).
What are the key properties of 2-benzylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
2-benzylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one has a molecular weight of 312.40 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one is sourced from PubChem (CID 2041235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).