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

C18H17N5OS — CID 137237091

IUPAC(6S)-3-propylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2ccccn2)C(=O)N1
InChIInChI=1S/C18H17N5OS/c1-2-11-25-18-21-17(24)15-12-7-3-4-8-13(12)20-16(23(15)22-18)14-9-5-6-10-19-14/h3-10,16H,2,11H2,1H3,(H,21,22,24)/t16-/m0/s1
InChIKeyFRFNRRZRUYVSPC-INIZCTEOSA-N
MW351.44 g/mol
LogP1.37
Rot. Bonds3

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

(6S)-3-propylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137237091) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is (6S)-3-propylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-3-propylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137237091
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name(6S)-3-propylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2ccccn2)C(=O)N1
InChIInChI=1S/C18H17N5OS/c1-2-11-25-18-21-17(24)15-12-7-3-4-8-13(12)20-16(23(15)22-18)14-9-5-6-10-19-14/h3-10,16H,2,11H2,1H3,(H,21,22,24)/t16-/m0/s1
InChIKeyFRFNRRZRUYVSPC-INIZCTEOSA-N
XLogP1.37
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-propylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-3-propylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137237091) is (6S)-3-propylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-3-propylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-3-propylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2ccccn2)C(=O)N1.
What is the InChIKey of (6S)-3-propylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is FRFNRRZRUYVSPC-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17N5OS/c1-2-11-25-18-21-17(24)15-12-7-3-4-8-13(12)20-16(23(15)22-18)14-9-5-6-10-19-14/h3-10,16H,2,11H2,1H3,(H,21,22,24)/t16-/m0/s1.
What are the key properties of (6S)-3-propylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-3-propylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 351.44 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-propylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137237091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).