(9S)-9-(4-methoxyphenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C21H26N4O2S — CID 136833766

IUPAC(9S)-9-(4-methoxyphenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCCCCSc1nc2n(n1)[C@@H](c1ccc(OC)cc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C21H26N4O2S/c1-3-4-5-13-28-21-23-20-22-16-7-6-8-17(26)18(16)19(25(20)24-21)14-9-11-15(27-2)12-10-14/h9-12,19H,3-8,13H2,1-2H3,(H,22,23,24)/t19-/m0/s1
InChIKeyZQOYIMGKANRPNB-IBGZPJMESA-N
MW398.53 g/mol
LogP4.59
Rot. Bonds7

About (9S)-9-(4-methoxyphenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9S)-9-(4-methoxyphenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136833766) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is (9S)-9-(4-methoxyphenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9S)-9-(4-methoxyphenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID136833766
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name(9S)-9-(4-methoxyphenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCCCCSc1nc2n(n1)[C@@H](c1ccc(OC)cc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C21H26N4O2S/c1-3-4-5-13-28-21-23-20-22-16-7-6-8-17(26)18(16)19(25(20)24-21)14-9-11-15(27-2)12-10-14/h9-12,19H,3-8,13H2,1-2H3,(H,22,23,24)/t19-/m0/s1
InChIKeyZQOYIMGKANRPNB-IBGZPJMESA-N
XLogP4.59
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (9S)-9-(4-methoxyphenyl)-2-pentylsulfanyl-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-methylphenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136833738
(9R)-9-(4-chlorophenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136842851
2-butylsulfanyl-9-(4-propan-2-yloxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135693925
9-(4-butoxyphenyl)-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135807087
2-butylsulfanyl-9-(4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135609822
(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
2-butylsulfanyl-9-[4-(3-methylbutoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135693944
9-(4-propoxyphenyl)-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135807074
9-(2-methoxyphenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135573020
9-(4-methoxyphenyl)-2-prop-2-enylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3930692
(9S)-9-(3-bromophenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135930246
(9S)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136761638

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(4-methoxyphenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9S)-9-(4-methoxyphenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 136833766) is (9S)-9-(4-methoxyphenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9S)-9-(4-methoxyphenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9S)-9-(4-methoxyphenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCCCCSc1nc2n(n1)[C@@H](c1ccc(OC)cc1)C1=C(CCCC1=O)N2.
What is the InChIKey of (9S)-9-(4-methoxyphenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is ZQOYIMGKANRPNB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-3-4-5-13-28-21-23-20-22-16-7-6-8-17(26)18(16)19(25(20)24-21)14-9-11-15(27-2)12-10-14/h9-12,19H,3-8,13H2,1-2H3,(H,22,23,24)/t19-/m0/s1.
What are the key properties of (9S)-9-(4-methoxyphenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9S)-9-(4-methoxyphenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 398.53 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(4-methoxyphenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136833766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).