2-butylsulfanyl-9-(4-propan-2-yloxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C22H28N4O2S — CID 135693925

IUPAC2-butylsulfanyl-9-(4-propan-2-yloxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCCCSc1nc2n(n1)C(c1ccc(OC(C)C)cc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C22H28N4O2S/c1-4-5-13-29-22-24-21-23-17-7-6-8-18(27)19(17)20(26(21)25-22)15-9-11-16(12-10-15)28-14(2)3/h9-12,14,20H,4-8,13H2,1-3H3,(H,23,24,25)
InChIKeyMBXSKDUXFQGSEE-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.98
Rot. Bonds7

About 2-butylsulfanyl-9-(4-propan-2-yloxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-butylsulfanyl-9-(4-propan-2-yloxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135693925) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-butylsulfanyl-9-(4-propan-2-yloxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-butylsulfanyl-9-(4-propan-2-yloxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135693925
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name2-butylsulfanyl-9-(4-propan-2-yloxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCCCSc1nc2n(n1)C(c1ccc(OC(C)C)cc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C22H28N4O2S/c1-4-5-13-29-22-24-21-23-17-7-6-8-18(27)19(17)20(26(21)25-22)15-9-11-16(12-10-15)28-14(2)3/h9-12,14,20H,4-8,13H2,1-3H3,(H,23,24,25)
InChIKeyMBXSKDUXFQGSEE-UHFFFAOYSA-N
XLogP4.98
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-butylsulfanyl-9-(4-propan-2-yloxyphenyl)-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-methoxyphenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136833766
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
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-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
9-(4-propoxyphenyl)-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135807074
9-phenyl-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135693750
2-butylsulfanyl-9-(3-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135693963
(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
(9S)-9-(3-bromophenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135930246
9-(5-bromofuran-2-yl)-2-butylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135693933
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

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-9-(4-propan-2-yloxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 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) is 2-butylsulfanyl-9-(4-propan-2-yloxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-butylsulfanyl-9-(4-propan-2-yloxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-butylsulfanyl-9-(4-propan-2-yloxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCCCSc1nc2n(n1)C(c1ccc(OC(C)C)cc1)C1=C(CCCC1=O)N2.
What is the InChIKey of 2-butylsulfanyl-9-(4-propan-2-yloxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is MBXSKDUXFQGSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-4-5-13-29-22-24-21-23-17-7-6-8-18(27)19(17)20(26(21)25-22)15-9-11-16(12-10-15)28-14(2)3/h9-12,14,20H,4-8,13H2,1-3H3,(H,23,24,25).
What are the key properties of 2-butylsulfanyl-9-(4-propan-2-yloxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-butylsulfanyl-9-(4-propan-2-yloxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 412.56 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-9-(4-propan-2-yloxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135693925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).