2-(3,4,5-trimethoxyphenyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione

C18H16N4O3S — CID 5305935

IUPAC2-(3,4,5-trimethoxyphenyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione
SMILESCOc1cc(-c2nc3c4ccccc4nc(=S)n3[nH]2)cc(OC)c1OC
InChIInChI=1S/C18H16N4O3S/c1-23-13-8-10(9-14(24-2)15(13)25-3)16-20-17-11-6-4-5-7-12(11)19-18(26)22(17)21-16/h4-9H,1-3H3,(H,20,21)
InChIKeyNIIFUAPQWFHDDF-UHFFFAOYSA-N
MW368.42 g/mol
LogP3.63
Rot. Bonds4

About 2-(3,4,5-trimethoxyphenyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione

2-(3,4,5-trimethoxyphenyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione (PubChem CID 5305935) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 2-(3,4,5-trimethoxyphenyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione.

Molecular Properties

Compound Name2-(3,4,5-trimethoxyphenyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione
PubChem CID5305935
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name2-(3,4,5-trimethoxyphenyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione
SMILESCOc1cc(-c2nc3c4ccccc4nc(=S)n3[nH]2)cc(OC)c1OC
InChIInChI=1S/C18H16N4O3S/c1-23-13-8-10(9-14(24-2)15(13)25-3)16-20-17-11-6-4-5-7-12(11)19-18(26)22(17)21-16/h4-9H,1-3H3,(H,20,21)
InChIKeyNIIFUAPQWFHDDF-UHFFFAOYSA-N
XLogP3.63
TPSA73.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trimethoxyphenyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione?
The IUPAC name of 2-(3,4,5-trimethoxyphenyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione (CID 5305935) is 2-(3,4,5-trimethoxyphenyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione.
What is the SMILES notation for 2-(3,4,5-trimethoxyphenyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione?
The canonical SMILES for 2-(3,4,5-trimethoxyphenyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione is COc1cc(-c2nc3c4ccccc4nc(=S)n3[nH]2)cc(OC)c1OC.
What is the InChIKey of 2-(3,4,5-trimethoxyphenyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione?
The InChIKey is NIIFUAPQWFHDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-23-13-8-10(9-14(24-2)15(13)25-3)16-20-17-11-6-4-5-7-12(11)19-18(26)22(17)21-16/h4-9H,1-3H3,(H,20,21).
What are the key properties of 2-(3,4,5-trimethoxyphenyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione?
2-(3,4,5-trimethoxyphenyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione has a molecular weight of 368.42 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trimethoxyphenyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione is sourced from PubChem (CID 5305935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).