9-[2-[(2-chlorophenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C27H29ClN4O2S — CID 135807387

IUPAC9-[2-[(2-chlorophenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCCSc1nc2n(n1)C(c1ccccc1OCc1ccccc1Cl)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C27H29ClN4O2S/c1-4-13-35-26-30-25-29-20-14-27(2,3)15-21(33)23(20)24(32(25)31-26)18-10-6-8-12-22(18)34-16-17-9-5-7-11-19(17)28/h5-12,24H,4,13-16H2,1-3H3,(H,29,30,31)
InChIKeyWTUSVKJJIXZOCZ-UHFFFAOYSA-N
MW509.08 g/mol
LogP6.67
Rot. Bonds7

About 9-[2-[(2-chlorophenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

9-[2-[(2-chlorophenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135807387) has the molecular formula C27H29ClN4O2S and a molecular weight of 509.08 g/mol. Its IUPAC name is 9-[2-[(2-chlorophenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-[2-[(2-chlorophenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135807387
Molecular FormulaC27H29ClN4O2S
Molecular Weight509.08 g/mol
Exact Mass508.17
IUPAC Name9-[2-[(2-chlorophenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCCSc1nc2n(n1)C(c1ccccc1OCc1ccccc1Cl)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C27H29ClN4O2S/c1-4-13-35-26-30-25-29-20-14-27(2,3)15-21(33)23(20)24(32(25)31-26)18-10-6-8-12-22(18)34-16-17-9-5-7-11-19(17)28/h5-12,24H,4,13-16H2,1-3H3,(H,29,30,31)
InChIKeyWTUSVKJJIXZOCZ-UHFFFAOYSA-N
XLogP6.67
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.08
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-[2-[(2-chlorophenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

9-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135807530
9-(2-ethoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135696221
9-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135790143
6,6-dimethyl-9-phenyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135553718
9-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135663646
9-(5-bromo-2-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135790137
2-[(2-chlorophenyl)methylsulfanyl]-9-(2-propoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135664814
(9S)-9-(2-chlorophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136690488
9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135807581
9-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135807003
(9S)-2-benzylsulfanyl-9-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136695883
propan-2-yl 7-[2-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135807379

Frequently Asked Questions

What is the IUPAC name of 9-[2-[(2-chlorophenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-[2-[(2-chlorophenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135807387) is 9-[2-[(2-chlorophenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-[2-[(2-chlorophenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-[2-[(2-chlorophenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCCSc1nc2n(n1)C(c1ccccc1OCc1ccccc1Cl)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 9-[2-[(2-chlorophenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is WTUSVKJJIXZOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O2S/c1-4-13-35-26-30-25-29-20-14-27(2,3)15-21(33)23(20)24(32(25)31-26)18-10-6-8-12-22(18)34-16-17-9-5-7-11-19(17)28/h5-12,24H,4,13-16H2,1-3H3,(H,29,30,31).
What are the key properties of 9-[2-[(2-chlorophenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-[2-[(2-chlorophenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 509.08 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[(2-chlorophenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135807387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).