2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-olate;tetrabutylazanium

C26H47N5OS — CID 10576606

IUPAC2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-olate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CSc1nc2nc3c(c([O-])n2n1)CCCC3
InChIInChI=1S/C16H36N.C10H12N4OS/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-16-10-12-9-11-7-5-3-2-4-6(7)8(15)14(9)13-10/h5-16H2,1-4H3;15H,2-5H2,1H3/q+1;/p-1
InChIKeyHSMFJDZXNIXJFD-UHFFFAOYSA-M
MW477.76 g/mol
LogP5.80
Rot. Bonds13

About 2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-olate;tetrabutylazanium

2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-olate;tetrabutylazanium (PubChem CID 10576606) has the molecular formula C26H47N5OS and a molecular weight of 477.76 g/mol. Its IUPAC name is 2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-olate;tetrabutylazanium.

Molecular Properties

Compound Name2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-olate;tetrabutylazanium
PubChem CID10576606
Molecular FormulaC26H47N5OS
Molecular Weight477.76 g/mol
Exact Mass477.35
IUPAC Name2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-olate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CSc1nc2nc3c(c([O-])n2n1)CCCC3
InChIInChI=1S/C16H36N.C10H12N4OS/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-16-10-12-9-11-7-5-3-2-4-6(7)8(15)14(9)13-10/h5-16H2,1-4H3;15H,2-5H2,1H3/q+1;/p-1
InChIKeyHSMFJDZXNIXJFD-UHFFFAOYSA-M
XLogP5.80
TPSA66.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.76
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-olate;tetrabutylazanium?
The IUPAC name of 2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-olate;tetrabutylazanium (CID 10576606) is 2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-olate;tetrabutylazanium.
What is the SMILES notation for 2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-olate;tetrabutylazanium?
The canonical SMILES for 2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-olate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.CSc1nc2nc3c(c([O-])n2n1)CCCC3.
What is the InChIKey of 2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-olate;tetrabutylazanium?
The InChIKey is HSMFJDZXNIXJFD-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C10H12N4OS/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-16-10-12-9-11-7-5-3-2-4-6(7)8(15)14(9)13-10/h5-16H2,1-4H3;15H,2-5H2,1H3/q+1;/p-1.
What are the key properties of 2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-olate;tetrabutylazanium?
2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-olate;tetrabutylazanium has a molecular weight of 477.76 g/mol, XLogP of 5.80, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-olate;tetrabutylazanium is sourced from PubChem (CID 10576606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).