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

C20H21N5OS — CID 136938954

IUPAC3-pentylsulfanyl-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCSC1=NN2C(=c3ccccc3=NC2c2cccnc2)C(=O)N1
InChIInChI=1S/C20H21N5OS/c1-2-3-6-12-27-20-23-19(26)17-15-9-4-5-10-16(15)22-18(25(17)24-20)14-8-7-11-21-13-14/h4-5,7-11,13,18H,2-3,6,12H2,1H3,(H,23,24,26)
InChIKeyCRVULADNGMQHQG-UHFFFAOYSA-N
MW379.49 g/mol
LogP2.15
Rot. Bonds5

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

3-pentylsulfanyl-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136938954) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is 3-pentylsulfanyl-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-pentylsulfanyl-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136938954
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name3-pentylsulfanyl-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCSC1=NN2C(=c3ccccc3=NC2c2cccnc2)C(=O)N1
InChIInChI=1S/C20H21N5OS/c1-2-3-6-12-27-20-23-19(26)17-15-9-4-5-10-16(15)22-18(25(17)24-20)14-8-7-11-21-13-14/h4-5,7-11,13,18H,2-3,6,12H2,1H3,(H,23,24,26)
InChIKeyCRVULADNGMQHQG-UHFFFAOYSA-N
XLogP2.15
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-pentylsulfanyl-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-pentylsulfanyl-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136938954) is 3-pentylsulfanyl-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 3-pentylsulfanyl-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-pentylsulfanyl-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCSC1=NN2C(=c3ccccc3=NC2c2cccnc2)C(=O)N1.
What is the InChIKey of 3-pentylsulfanyl-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is CRVULADNGMQHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-2-3-6-12-27-20-23-19(26)17-15-9-4-5-10-16(15)22-18(25(17)24-20)14-8-7-11-21-13-14/h4-5,7-11,13,18H,2-3,6,12H2,1H3,(H,23,24,26).
What are the key properties of 3-pentylsulfanyl-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-pentylsulfanyl-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 379.49 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentylsulfanyl-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136938954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).