2-ethylsulfanyl-9-(3-methoxy-4-propoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C21H26N4O3S — CID 135696135

IUPAC2-ethylsulfanyl-9-(3-methoxy-4-propoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCCOc1ccc(C2C3=C(CCCC3=O)Nc3nc(SCC)nn32)cc1OC
InChIInChI=1S/C21H26N4O3S/c1-4-11-28-16-10-9-13(12-17(16)27-3)19-18-14(7-6-8-15(18)26)22-20-23-21(29-5-2)24-25(19)20/h9-10,12,19H,4-8,11H2,1-3H3,(H,22,23,24)
InChIKeyACZWXGMRQWCBAK-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.21
Rot. Bonds7

About 2-ethylsulfanyl-9-(3-methoxy-4-propoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-ethylsulfanyl-9-(3-methoxy-4-propoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135696135) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-ethylsulfanyl-9-(3-methoxy-4-propoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-ethylsulfanyl-9-(3-methoxy-4-propoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135696135
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name2-ethylsulfanyl-9-(3-methoxy-4-propoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCCOc1ccc(C2C3=C(CCCC3=O)Nc3nc(SCC)nn32)cc1OC
InChIInChI=1S/C21H26N4O3S/c1-4-11-28-16-10-9-13(12-17(16)27-3)19-18-14(7-6-8-15(18)26)22-20-23-21(29-5-2)24-25(19)20/h9-10,12,19H,4-8,11H2,1-3H3,(H,22,23,24)
InChIKeyACZWXGMRQWCBAK-UHFFFAOYSA-N
XLogP4.21
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-ethylsulfanyl-9-(3-methoxy-4-propoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

(9S)-9-(4-ethoxy-3-methoxyphenyl)-2-ethylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136807035
(9S)-9-(4-ethoxy-3-methoxyphenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136807041
9-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135696125
2-ethylsulfanyl-9-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4888373
(9S)-2-ethylsulfanyl-9-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135772321
(9S)-2-ethylsulfanyl-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611538
9-(3,4-dimethoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135572838
9-(4-propoxyphenyl)-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135807074
2-ethylsulfanyl-9-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135696138
(9R)-2-ethylsulfanyl-9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611545
9-(2,3-dimethoxyphenyl)-2-ethylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3160644
(9R)-9-(4-ethoxy-3-methoxyphenyl)-2-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135875492

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-9-(3-methoxy-4-propoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-ethylsulfanyl-9-(3-methoxy-4-propoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135696135) is 2-ethylsulfanyl-9-(3-methoxy-4-propoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-ethylsulfanyl-9-(3-methoxy-4-propoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-ethylsulfanyl-9-(3-methoxy-4-propoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCCOc1ccc(C2C3=C(CCCC3=O)Nc3nc(SCC)nn32)cc1OC.
What is the InChIKey of 2-ethylsulfanyl-9-(3-methoxy-4-propoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is ACZWXGMRQWCBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-4-11-28-16-10-9-13(12-17(16)27-3)19-18-14(7-6-8-15(18)26)22-20-23-21(29-5-2)24-25(19)20/h9-10,12,19H,4-8,11H2,1-3H3,(H,22,23,24).
What are the key properties of 2-ethylsulfanyl-9-(3-methoxy-4-propoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-ethylsulfanyl-9-(3-methoxy-4-propoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 414.53 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-9-(3-methoxy-4-propoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135696135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).