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

C21H17N5OS — CID 136938847

IUPAC3-benzylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESO=C1NC(SCc2ccccc2)=NN2C1=c1ccccc1=NC2c1ccc[nH]1
InChIInChI=1S/C21H17N5OS/c27-20-18-15-9-4-5-10-16(15)23-19(17-11-6-12-22-17)26(18)25-21(24-20)28-13-14-7-2-1-3-8-14/h1-12,19,22H,13H2,(H,24,25,27)
InChIKeyYMCMUDGCSQSCKB-UHFFFAOYSA-N
MW387.47 g/mol
LogP2.09
Rot. Bonds3

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

3-benzylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136938847) has the molecular formula C21H17N5OS and a molecular weight of 387.47 g/mol. Its IUPAC name is 3-benzylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-benzylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136938847
Molecular FormulaC21H17N5OS
Molecular Weight387.47 g/mol
Exact Mass387.12
IUPAC Name3-benzylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESO=C1NC(SCc2ccccc2)=NN2C1=c1ccccc1=NC2c1ccc[nH]1
InChIInChI=1S/C21H17N5OS/c27-20-18-15-9-4-5-10-16(15)23-19(17-11-6-12-22-17)26(18)25-21(24-20)28-13-14-7-2-1-3-8-14/h1-12,19,22H,13H2,(H,24,25,27)
InChIKeyYMCMUDGCSQSCKB-UHFFFAOYSA-N
XLogP2.09
TPSA72.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-benzylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136938847) is 3-benzylsulfanyl-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-benzylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-benzylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is O=C1NC(SCc2ccccc2)=NN2C1=c1ccccc1=NC2c1ccc[nH]1.
What is the InChIKey of 3-benzylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is YMCMUDGCSQSCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5OS/c27-20-18-15-9-4-5-10-16(15)23-19(17-11-6-12-22-17)26(18)25-21(24-20)28-13-14-7-2-1-3-8-14/h1-12,19,22H,13H2,(H,24,25,27).
What are the key properties of 3-benzylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-benzylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 387.47 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136938847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).