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

C20H23N5OS — CID 136938846

IUPAC3-hexylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCSC1=NN2C(=c3ccccc3=NC2c2ccc[nH]2)C(=O)N1
InChIInChI=1S/C20H23N5OS/c1-2-3-4-7-13-27-20-23-19(26)17-14-9-5-6-10-15(14)22-18(25(17)24-20)16-11-8-12-21-16/h5-6,8-12,18,21H,2-4,7,13H2,1H3,(H,23,24,26)
InChIKeyWPVNXUWGGVWSQO-UHFFFAOYSA-N
MW381.51 g/mol
LogP2.47
Rot. Bonds6

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

3-hexylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136938846) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is 3-hexylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-hexylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136938846
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name3-hexylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCSC1=NN2C(=c3ccccc3=NC2c2ccc[nH]2)C(=O)N1
InChIInChI=1S/C20H23N5OS/c1-2-3-4-7-13-27-20-23-19(26)17-14-9-5-6-10-15(14)22-18(25(17)24-20)16-11-8-12-21-16/h5-6,8-12,18,21H,2-4,7,13H2,1H3,(H,23,24,26)
InChIKeyWPVNXUWGGVWSQO-UHFFFAOYSA-N
XLogP2.47
TPSA72.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hexylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-hexylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136938846) is 3-hexylsulfanyl-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-hexylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-hexylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCCSC1=NN2C(=c3ccccc3=NC2c2ccc[nH]2)C(=O)N1.
What is the InChIKey of 3-hexylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is WPVNXUWGGVWSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-2-3-4-7-13-27-20-23-19(26)17-14-9-5-6-10-15(14)22-18(25(17)24-20)16-11-8-12-21-16/h5-6,8-12,18,21H,2-4,7,13H2,1H3,(H,23,24,26).
What are the key properties of 3-hexylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-hexylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 381.51 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylsulfanyl-6-(1H-pyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136938846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).