(6S,9R)-9-(3-bromophenyl)-2-ethylsulfanyl-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C18H19BrN4OS — CID 135904687

IUPAC(6S,9R)-9-(3-bromophenyl)-2-ethylsulfanyl-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCSc1nc2n(n1)[C@H](c1cccc(Br)c1)C1=C(C[C@H](C)CC1=O)N2
InChIInChI=1S/C18H19BrN4OS/c1-3-25-18-21-17-20-13-7-10(2)8-14(24)15(13)16(23(17)22-18)11-5-4-6-12(19)9-11/h4-6,9-10,16H,3,7-8H2,1-2H3,(H,20,21,22)/t10-,16+/m0/s1
InChIKeyQXCMKDXLEIKKNW-MGPLVRAMSA-N
MW419.35 g/mol
LogP4.42
Rot. Bonds3

About (6S,9R)-9-(3-bromophenyl)-2-ethylsulfanyl-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(6S,9R)-9-(3-bromophenyl)-2-ethylsulfanyl-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135904687) has the molecular formula C18H19BrN4OS and a molecular weight of 419.35 g/mol. Its IUPAC name is (6S,9R)-9-(3-bromophenyl)-2-ethylsulfanyl-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6S,9R)-9-(3-bromophenyl)-2-ethylsulfanyl-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135904687
Molecular FormulaC18H19BrN4OS
Molecular Weight419.35 g/mol
Exact Mass418.05
IUPAC Name(6S,9R)-9-(3-bromophenyl)-2-ethylsulfanyl-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCSc1nc2n(n1)[C@H](c1cccc(Br)c1)C1=C(C[C@H](C)CC1=O)N2
InChIInChI=1S/C18H19BrN4OS/c1-3-25-18-21-17-20-13-7-10(2)8-14(24)15(13)16(23(17)22-18)11-5-4-6-12(19)9-11/h4-6,9-10,16H,3,7-8H2,1-2H3,(H,20,21,22)/t10-,16+/m0/s1
InChIKeyQXCMKDXLEIKKNW-MGPLVRAMSA-N
XLogP4.42
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S,9S)-9-(3-bromophenyl)-6-methyl-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904636
(6R,9S)-2-ethylsulfanyl-9-(3-hydroxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904694
(6R,9S)-2-ethylsulfanyl-6-methyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904658
(9S)-9-(3-bromophenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135930246
(6R,9R)-9-(3-methoxyphenyl)-6-methyl-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904627
(6S,9R)-9-(3-methoxyphenyl)-6-methyl-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904629
(6R,9S)-9-(3-methoxyphenyl)-6-methyl-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904628
9-(3-chlorophenyl)-2-ethylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3160635
(9S)-2-benzylsulfanyl-9-(3-bromophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136806909
(6R,9R)-9-(3-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135934248
(6S,9R)-9-(3-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135934247
(9S)-2-ethylsulfanyl-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611538

Frequently Asked Questions

What is the IUPAC name of (6S,9R)-9-(3-bromophenyl)-2-ethylsulfanyl-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6S,9R)-9-(3-bromophenyl)-2-ethylsulfanyl-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135904687) is (6S,9R)-9-(3-bromophenyl)-2-ethylsulfanyl-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6S,9R)-9-(3-bromophenyl)-2-ethylsulfanyl-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6S,9R)-9-(3-bromophenyl)-2-ethylsulfanyl-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCSc1nc2n(n1)[C@H](c1cccc(Br)c1)C1=C(C[C@H](C)CC1=O)N2.
What is the InChIKey of (6S,9R)-9-(3-bromophenyl)-2-ethylsulfanyl-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is QXCMKDXLEIKKNW-MGPLVRAMSA-N. The full InChI is InChI=1S/C18H19BrN4OS/c1-3-25-18-21-17-20-13-7-10(2)8-14(24)15(13)16(23(17)22-18)11-5-4-6-12(19)9-11/h4-6,9-10,16H,3,7-8H2,1-2H3,(H,20,21,22)/t10-,16+/m0/s1.
What are the key properties of (6S,9R)-9-(3-bromophenyl)-2-ethylsulfanyl-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6S,9R)-9-(3-bromophenyl)-2-ethylsulfanyl-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 419.35 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R)-9-(3-bromophenyl)-2-ethylsulfanyl-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135904687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).