7-morpholin-4-yl-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C21H21N5O2S — CID 162673177

IUPAC7-morpholin-4-yl-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2cc(N3CCOCC3)ccc2n2c(=S)[nH]nc2n1CCc1ccccc1
InChIInChI=1S/C21H21N5O2S/c27-19-17-14-16(24-10-12-28-13-11-24)6-7-18(17)26-20(22-23-21(26)29)25(19)9-8-15-4-2-1-3-5-15/h1-7,14H,8-13H2,(H,23,29)
InChIKeyNZDUPSXPEXBPQQ-UHFFFAOYSA-N
MW407.50 g/mol
LogP2.79
Rot. Bonds4

About 7-morpholin-4-yl-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

7-morpholin-4-yl-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 162673177) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 7-morpholin-4-yl-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name7-morpholin-4-yl-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID162673177
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name7-morpholin-4-yl-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2cc(N3CCOCC3)ccc2n2c(=S)[nH]nc2n1CCc1ccccc1
InChIInChI=1S/C21H21N5O2S/c27-19-17-14-16(24-10-12-28-13-11-24)6-7-18(17)26-20(22-23-21(26)29)25(19)9-8-15-4-2-1-3-5-15/h1-7,14H,8-13H2,(H,23,29)
InChIKeyNZDUPSXPEXBPQQ-UHFFFAOYSA-N
XLogP2.79
TPSA67.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.79
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 7-morpholin-4-yl-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 7-morpholin-4-yl-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 162673177) is 7-morpholin-4-yl-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 7-morpholin-4-yl-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 7-morpholin-4-yl-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is O=c1c2cc(N3CCOCC3)ccc2n2c(=S)[nH]nc2n1CCc1ccccc1.
What is the InChIKey of 7-morpholin-4-yl-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is NZDUPSXPEXBPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c27-19-17-14-16(24-10-12-28-13-11-24)6-7-18(17)26-20(22-23-21(26)29)25(19)9-8-15-4-2-1-3-5-15/h1-7,14H,8-13H2,(H,23,29).
What are the key properties of 7-morpholin-4-yl-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
7-morpholin-4-yl-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 407.50 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-morpholin-4-yl-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 162673177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).