8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dinitroquinoline

C12H8N6O4S — CID 2871244

IUPAC8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dinitroquinoline
SMILESCn1cnnc1Sc1c([N+](=O)[O-])cc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C12H8N6O4S/c1-16-6-14-15-12(16)23-11-9(18(21)22)5-8(17(19)20)7-3-2-4-13-10(7)11/h2-6H,1H3
InChIKeyZYAIWVMVQRTJMO-UHFFFAOYSA-N
MW332.30 g/mol
LogP2.33
Rot. Bonds4

About 8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dinitroquinoline

8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dinitroquinoline (PubChem CID 2871244) has the molecular formula C12H8N6O4S and a molecular weight of 332.30 g/mol. Its IUPAC name is 8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dinitroquinoline.

Molecular Properties

Compound Name8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dinitroquinoline
PubChem CID2871244
Molecular FormulaC12H8N6O4S
Molecular Weight332.30 g/mol
Exact Mass332.03
IUPAC Name8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dinitroquinoline
SMILESCn1cnnc1Sc1c([N+](=O)[O-])cc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C12H8N6O4S/c1-16-6-14-15-12(16)23-11-9(18(21)22)5-8(17(19)20)7-3-2-4-13-10(7)11/h2-6H,1H3
InChIKeyZYAIWVMVQRTJMO-UHFFFAOYSA-N
XLogP2.33
TPSA129.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dinitroquinoline 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

2-(5,7-dinitroquinolin-8-yl)sulfanylethanol
CID 2827611
2-(5,7-dinitroquinolin-8-yl)sulfanyl-5-pyridin-3-yl-1,3,4-oxadiazole
CID 30023550
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline
CID 80883582
N,N-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenesulfonamide
CID 4781037
3-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]sulfanyl-4-methyl-1,2,4-triazole
CID 1259470
3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutan-2-ol
CID 107771097
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine
CID 56761364
4-methyl-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-1,2,4-triazole
CID 4780644
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroaniline
CID 80883786
2-(7-fluoro-5-nitroquinolin-8-yl)sulfanylethanol
CID 83165539
N-(2-methylpropyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 51159118
[2-(benzylamino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2362643

Frequently Asked Questions

What is the IUPAC name of 8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dinitroquinoline?
The IUPAC name of 8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dinitroquinoline (CID 2871244) is 8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dinitroquinoline.
What is the SMILES notation for 8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dinitroquinoline?
The canonical SMILES for 8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dinitroquinoline is Cn1cnnc1Sc1c([N+](=O)[O-])cc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of 8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dinitroquinoline?
The InChIKey is ZYAIWVMVQRTJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6O4S/c1-16-6-14-15-12(16)23-11-9(18(21)22)5-8(17(19)20)7-3-2-4-13-10(7)11/h2-6H,1H3.
What are the key properties of 8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dinitroquinoline?
8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dinitroquinoline has a molecular weight of 332.30 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dinitroquinoline is sourced from PubChem (CID 2871244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).