10-bromo-3-propylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C18H16BrN5OS — CID 136837276

IUPAC10-bromo-3-propylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCSC1=NN2C(=c3cc(Br)ccc3=NC2c2ccncc2)C(=O)N1
InChIInChI=1S/C18H16BrN5OS/c1-2-9-26-18-22-17(25)15-13-10-12(19)3-4-14(13)21-16(24(15)23-18)11-5-7-20-8-6-11/h3-8,10,16H,2,9H2,1H3,(H,22,23,25)
InChIKeyNLLVDJLUBBJRRV-UHFFFAOYSA-N
MW430.33 g/mol
LogP2.13
Rot. Bonds3

About 10-bromo-3-propylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

10-bromo-3-propylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136837276) has the molecular formula C18H16BrN5OS and a molecular weight of 430.33 g/mol. Its IUPAC name is 10-bromo-3-propylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name10-bromo-3-propylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136837276
Molecular FormulaC18H16BrN5OS
Molecular Weight430.33 g/mol
Exact Mass429.03
IUPAC Name10-bromo-3-propylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCSC1=NN2C(=c3cc(Br)ccc3=NC2c2ccncc2)C(=O)N1
InChIInChI=1S/C18H16BrN5OS/c1-2-9-26-18-22-17(25)15-13-10-12(19)3-4-14(13)21-16(24(15)23-18)11-5-7-20-8-6-11/h3-8,10,16H,2,9H2,1H3,(H,22,23,25)
InChIKeyNLLVDJLUBBJRRV-UHFFFAOYSA-N
XLogP2.13
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-3-propylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 10-bromo-3-propylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136837276) is 10-bromo-3-propylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 10-bromo-3-propylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 10-bromo-3-propylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCSC1=NN2C(=c3cc(Br)ccc3=NC2c2ccncc2)C(=O)N1.
What is the InChIKey of 10-bromo-3-propylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is NLLVDJLUBBJRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5OS/c1-2-9-26-18-22-17(25)15-13-10-12(19)3-4-14(13)21-16(24(15)23-18)11-5-7-20-8-6-11/h3-8,10,16H,2,9H2,1H3,(H,22,23,25).
What are the key properties of 10-bromo-3-propylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
10-bromo-3-propylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 430.33 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-3-propylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136837276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).