3-propylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C17H17N5OS — CID 136938848

IUPAC3-propylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCSC1=NN2C(=c3ccccc3=NC2c2ccc[nH]2)C(=O)N1
InChIInChI=1S/C17H17N5OS/c1-2-10-24-17-20-16(23)14-11-6-3-4-7-12(11)19-15(22(14)21-17)13-8-5-9-18-13/h3-9,15,18H,2,10H2,1H3,(H,20,21,23)
InChIKeyXHTBGQMNSUBCPS-UHFFFAOYSA-N
MW339.42 g/mol
LogP1.30
Rot. Bonds3

About 3-propylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

3-propylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136938848) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is 3-propylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-propylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136938848
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC Name3-propylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCSC1=NN2C(=c3ccccc3=NC2c2ccc[nH]2)C(=O)N1
InChIInChI=1S/C17H17N5OS/c1-2-10-24-17-20-16(23)14-11-6-3-4-7-12(11)19-15(22(14)21-17)13-8-5-9-18-13/h3-9,15,18H,2,10H2,1H3,(H,20,21,23)
InChIKeyXHTBGQMNSUBCPS-UHFFFAOYSA-N
XLogP1.30
TPSA72.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-propylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-propylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136938848) is 3-propylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 3-propylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-propylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCSC1=NN2C(=c3ccccc3=NC2c2ccc[nH]2)C(=O)N1.
What is the InChIKey of 3-propylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is XHTBGQMNSUBCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5OS/c1-2-10-24-17-20-16(23)14-11-6-3-4-7-12(11)19-15(22(14)21-17)13-8-5-9-18-13/h3-9,15,18H,2,10H2,1H3,(H,20,21,23).
What are the key properties of 3-propylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-propylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 339.42 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136938848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).