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

C16H15N5O3S — CID 135619172

IUPAC(9S)-2-methylsulfanyl-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCSc1nc2n(n1)[C@@H](c1ccccc1[N+](=O)[O-])C1=C(CCCC1=O)N2
InChIInChI=1S/C16H15N5O3S/c1-25-16-18-15-17-10-6-4-8-12(22)13(10)14(20(15)19-16)9-5-2-3-7-11(9)21(23)24/h2-3,5,7,14H,4,6,8H2,1H3,(H,17,18,19)/t14-/m0/s1
InChIKeyMKTMLGDWVZVHBA-AWEZNQCLSA-N
MW357.40 g/mol
LogP2.93
Rot. Bonds3

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

(9S)-2-methylsulfanyl-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135619172) has the molecular formula C16H15N5O3S and a molecular weight of 357.40 g/mol. Its IUPAC name is (9S)-2-methylsulfanyl-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9S)-2-methylsulfanyl-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135619172
Molecular FormulaC16H15N5O3S
Molecular Weight357.40 g/mol
Exact Mass357.09
IUPAC Name(9S)-2-methylsulfanyl-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCSc1nc2n(n1)[C@@H](c1ccccc1[N+](=O)[O-])C1=C(CCCC1=O)N2
InChIInChI=1S/C16H15N5O3S/c1-25-16-18-15-17-10-6-4-8-12(22)13(10)14(20(15)19-16)9-5-2-3-7-11(9)21(23)24/h2-3,5,7,14H,4,6,8H2,1H3,(H,17,18,19)/t14-/m0/s1
InChIKeyMKTMLGDWVZVHBA-AWEZNQCLSA-N
XLogP2.93
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-benzylsulfanyl-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4859486
2-[(3-methylphenyl)methylsulfanyl]-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135893028
2-(2-chlorophenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135592117
2-(2-methoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135575486
9-(2,3-dimethoxyphenyl)-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4889747
2-(4-ethoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135772504
(9S)-2-ethylsulfanyl-6,6-dimethyl-9-(2-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135554689
(9S)-9-(2-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135930255
(9S)-2-ethylsulfanyl-9-(2-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611543
(9R)-9-(4-chlorophenyl)-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 758592
(9R)-9-(3,5-difluorophenyl)-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135568999
(9R)-2-ethylsulfanyl-9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611545

Frequently Asked Questions

What is the IUPAC name of (9S)-2-methylsulfanyl-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9S)-2-methylsulfanyl-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135619172) is (9S)-2-methylsulfanyl-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9S)-2-methylsulfanyl-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9S)-2-methylsulfanyl-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CSc1nc2n(n1)[C@@H](c1ccccc1[N+](=O)[O-])C1=C(CCCC1=O)N2.
What is the InChIKey of (9S)-2-methylsulfanyl-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is MKTMLGDWVZVHBA-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15N5O3S/c1-25-16-18-15-17-10-6-4-8-12(22)13(10)14(20(15)19-16)9-5-2-3-7-11(9)21(23)24/h2-3,5,7,14H,4,6,8H2,1H3,(H,17,18,19)/t14-/m0/s1.
What are the key properties of (9S)-2-methylsulfanyl-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9S)-2-methylsulfanyl-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 357.40 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-2-methylsulfanyl-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135619172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).