(6S,9R)-6-methyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C20H24N4OS — CID 135904599

IUPAC(6S,9R)-6-methyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCSc1nc2n(n1)[C@H](c1ccc(C(C)C)cc1)C1=C(C[C@H](C)CC1=O)N2
InChIInChI=1S/C20H24N4OS/c1-11(2)13-5-7-14(8-6-13)18-17-15(9-12(3)10-16(17)25)21-19-22-20(26-4)23-24(18)19/h5-8,11-12,18H,9-10H2,1-4H3,(H,21,22,23)/t12-,18+/m0/s1
InChIKeyMGRYTLQSOSLCKL-KPZWWZAWSA-N
MW368.51 g/mol
LogP4.39
Rot. Bonds3

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

(6S,9R)-6-methyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135904599) has the molecular formula C20H24N4OS and a molecular weight of 368.51 g/mol. Its IUPAC name is (6S,9R)-6-methyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6S,9R)-6-methyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135904599
Molecular FormulaC20H24N4OS
Molecular Weight368.51 g/mol
Exact Mass368.17
IUPAC Name(6S,9R)-6-methyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCSc1nc2n(n1)[C@H](c1ccc(C(C)C)cc1)C1=C(C[C@H](C)CC1=O)N2
InChIInChI=1S/C20H24N4OS/c1-11(2)13-5-7-14(8-6-13)18-17-15(9-12(3)10-16(17)25)21-19-22-20(26-4)23-24(18)19/h5-8,11-12,18H,9-10H2,1-4H3,(H,21,22,23)/t12-,18+/m0/s1
InChIKeyMGRYTLQSOSLCKL-KPZWWZAWSA-N
XLogP4.39
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(6R,9R)-6-methyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904601
(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
2-methylsulfanyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3160621
methyl 2-[[(6R,9R)-6-methyl-8-oxo-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate
CID 135904714
6,6-dimethyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4893407
(6S,9R)-9-(4-ethoxyphenyl)-6-methyl-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904621
(6S,9R)-6-methyl-2-methylsulfanyl-9-(4-propoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135934293
(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
(6S,9S)-2,6-dimethyl-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135881708
(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
(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

Frequently Asked Questions

What is the IUPAC name of (6S,9R)-6-methyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6S,9R)-6-methyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135904599) is (6S,9R)-6-methyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6S,9R)-6-methyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6S,9R)-6-methyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CSc1nc2n(n1)[C@H](c1ccc(C(C)C)cc1)C1=C(C[C@H](C)CC1=O)N2.
What is the InChIKey of (6S,9R)-6-methyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is MGRYTLQSOSLCKL-KPZWWZAWSA-N. The full InChI is InChI=1S/C20H24N4OS/c1-11(2)13-5-7-14(8-6-13)18-17-15(9-12(3)10-16(17)25)21-19-22-20(26-4)23-24(18)19/h5-8,11-12,18H,9-10H2,1-4H3,(H,21,22,23)/t12-,18+/m0/s1.
What are the key properties of (6S,9R)-6-methyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6S,9R)-6-methyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 368.51 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R)-6-methyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135904599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).