1-(4-chloro-2,5-dimethoxyphenyl)-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]tetrazole

C15H16ClN7O4S — CID 1020320

IUPAC1-(4-chloro-2,5-dimethoxyphenyl)-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]tetrazole
SMILESCOc1cc(-n2nnnc2SCCn2c([N+](=O)[O-])cnc2C)c(OC)cc1Cl
InChIInChI=1S/C15H16ClN7O4S/c1-9-17-8-14(23(24)25)21(9)4-5-28-15-18-19-20-22(15)11-7-12(26-2)10(16)6-13(11)27-3/h6-8H,4-5H2,1-3H3
InChIKeyXVBBQCUWPVEYMV-UHFFFAOYSA-N
MW425.86 g/mol
LogP2.54
Rot. Bonds8

About 1-(4-chloro-2,5-dimethoxyphenyl)-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]tetrazole

1-(4-chloro-2,5-dimethoxyphenyl)-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]tetrazole (PubChem CID 1020320) has the molecular formula C15H16ClN7O4S and a molecular weight of 425.86 g/mol. Its IUPAC name is 1-(4-chloro-2,5-dimethoxyphenyl)-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-(4-chloro-2,5-dimethoxyphenyl)-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]tetrazole
PubChem CID1020320
Molecular FormulaC15H16ClN7O4S
Molecular Weight425.86 g/mol
Exact Mass425.07
IUPAC Name1-(4-chloro-2,5-dimethoxyphenyl)-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]tetrazole
SMILESCOc1cc(-n2nnnc2SCCn2c([N+](=O)[O-])cnc2C)c(OC)cc1Cl
InChIInChI=1S/C15H16ClN7O4S/c1-9-17-8-14(23(24)25)21(9)4-5-28-15-18-19-20-22(15)11-7-12(26-2)10(16)6-13(11)27-3/h6-8H,4-5H2,1-3H3
InChIKeyXVBBQCUWPVEYMV-UHFFFAOYSA-N
XLogP2.54
TPSA123.02 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.86
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-dimethoxyphenyl)-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]tetrazole?
The IUPAC name of 1-(4-chloro-2,5-dimethoxyphenyl)-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]tetrazole (CID 1020320) is 1-(4-chloro-2,5-dimethoxyphenyl)-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]tetrazole.
What is the SMILES notation for 1-(4-chloro-2,5-dimethoxyphenyl)-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]tetrazole?
The canonical SMILES for 1-(4-chloro-2,5-dimethoxyphenyl)-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]tetrazole is COc1cc(-n2nnnc2SCCn2c([N+](=O)[O-])cnc2C)c(OC)cc1Cl.
What is the InChIKey of 1-(4-chloro-2,5-dimethoxyphenyl)-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]tetrazole?
The InChIKey is XVBBQCUWPVEYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN7O4S/c1-9-17-8-14(23(24)25)21(9)4-5-28-15-18-19-20-22(15)11-7-12(26-2)10(16)6-13(11)27-3/h6-8H,4-5H2,1-3H3.
What are the key properties of 1-(4-chloro-2,5-dimethoxyphenyl)-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]tetrazole?
1-(4-chloro-2,5-dimethoxyphenyl)-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]tetrazole has a molecular weight of 425.86 g/mol, XLogP of 2.54, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-dimethoxyphenyl)-5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]tetrazole is sourced from PubChem (CID 1020320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).