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

C18H18ClN5O3S — CID 4887658

IUPAC9-(2-chloro-5-nitrophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCSc1nc2n(n1)C(c1cc([N+](=O)[O-])ccc1Cl)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C18H18ClN5O3S/c1-18(2)7-12-14(13(25)8-18)15(23-16(20-12)21-17(22-23)28-3)10-6-9(24(26)27)4-5-11(10)19/h4-6,15H,7-8H2,1-3H3,(H,20,21,22)
InChIKeySAGOWZACXWLYDQ-UHFFFAOYSA-N
MW419.89 g/mol
LogP4.22
Rot. Bonds3

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

9-(2-chloro-5-nitrophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 4887658) has the molecular formula C18H18ClN5O3S and a molecular weight of 419.89 g/mol. Its IUPAC name is 9-(2-chloro-5-nitrophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(2-chloro-5-nitrophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID4887658
Molecular FormulaC18H18ClN5O3S
Molecular Weight419.89 g/mol
Exact Mass419.08
IUPAC Name9-(2-chloro-5-nitrophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCSc1nc2n(n1)C(c1cc([N+](=O)[O-])ccc1Cl)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C18H18ClN5O3S/c1-18(2)7-12-14(13(25)8-18)15(23-16(20-12)21-17(22-23)28-3)10-6-9(24(26)27)4-5-11(10)19/h4-6,15H,7-8H2,1-3H3,(H,20,21,22)
InChIKeySAGOWZACXWLYDQ-UHFFFAOYSA-N
XLogP4.22
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 54.22
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'}

Analyze 9-(2-chloro-5-nitrophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

(9S)-6,6-dimethyl-2-methylsulfanyl-9-(3-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135554686
(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-(2-fluorophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4891190
(9S)-6,6-dimethyl-2-methylsulfanyl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136821206
(9R)-6,6-dimethyl-9-(4-methylphenyl)-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611583
6,6-dimethyl-9-(4-methylphenyl)-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3160653
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
9-(2,4-dichlorophenyl)-6,6-dimethyl-2-(4-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135840591
(9S)-9-(2,3-dimethoxyphenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136690483
(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
2-[(3-fluorophenyl)methylsulfanyl]-6,6-dimethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135936594
(9S)-2-benzylsulfanyl-6,6-dimethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135935400

Frequently Asked Questions

What is the IUPAC name of 9-(2-chloro-5-nitrophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(2-chloro-5-nitrophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 4887658) is 9-(2-chloro-5-nitrophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(2-chloro-5-nitrophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(2-chloro-5-nitrophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CSc1nc2n(n1)C(c1cc([N+](=O)[O-])ccc1Cl)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 9-(2-chloro-5-nitrophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is SAGOWZACXWLYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3S/c1-18(2)7-12-14(13(25)8-18)15(23-16(20-12)21-17(22-23)28-3)10-6-9(24(26)27)4-5-11(10)19/h4-6,15H,7-8H2,1-3H3,(H,20,21,22).
What are the key properties of 9-(2-chloro-5-nitrophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(2-chloro-5-nitrophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 419.89 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chloro-5-nitrophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 4887658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).