(4-chlorophenyl)methyl-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]diazene

C13H10ClN7O2S — CID 123811086

IUPAC(4-chlorophenyl)methyl-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]diazene
SMILESCn1c([N+](=O)[O-])cnc1-c1nnc(/N=N/Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H10ClN7O2S/c1-20-10(21(22)23)7-15-11(20)12-17-19-13(24-12)18-16-6-8-2-4-9(14)5-3-8/h2-5,7H,6H2,1H3/b18-16+
InChIKeyRFUUBJJRHIMSIH-FBMGVBCBSA-N
MW363.79 g/mol
LogP3.78
Rot. Bonds5

About (4-chlorophenyl)methyl-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]diazene

(4-chlorophenyl)methyl-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]diazene (PubChem CID 123811086) has the molecular formula C13H10ClN7O2S and a molecular weight of 363.79 g/mol. Its IUPAC name is (4-chlorophenyl)methyl-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]diazene.

Molecular Properties

Compound Name(4-chlorophenyl)methyl-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]diazene
PubChem CID123811086
Molecular FormulaC13H10ClN7O2S
Molecular Weight363.79 g/mol
Exact Mass363.03
IUPAC Name(4-chlorophenyl)methyl-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]diazene
SMILESCn1c([N+](=O)[O-])cnc1-c1nnc(/N=N/Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H10ClN7O2S/c1-20-10(21(22)23)7-15-11(20)12-17-19-13(24-12)18-16-6-8-2-4-9(14)5-3-8/h2-5,7H,6H2,1H3/b18-16+
InChIKeyRFUUBJJRHIMSIH-FBMGVBCBSA-N
XLogP3.78
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.79
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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 (4-chlorophenyl)methyl-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]diazene?
The IUPAC name of (4-chlorophenyl)methyl-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]diazene (CID 123811086) is (4-chlorophenyl)methyl-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]diazene.
What is the SMILES notation for (4-chlorophenyl)methyl-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]diazene?
The canonical SMILES for (4-chlorophenyl)methyl-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]diazene is Cn1c([N+](=O)[O-])cnc1-c1nnc(/N=N/Cc2ccc(Cl)cc2)s1.
What is the InChIKey of (4-chlorophenyl)methyl-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]diazene?
The InChIKey is RFUUBJJRHIMSIH-FBMGVBCBSA-N. The full InChI is InChI=1S/C13H10ClN7O2S/c1-20-10(21(22)23)7-15-11(20)12-17-19-13(24-12)18-16-6-8-2-4-9(14)5-3-8/h2-5,7H,6H2,1H3/b18-16+.
What are the key properties of (4-chlorophenyl)methyl-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]diazene?
(4-chlorophenyl)methyl-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]diazene has a molecular weight of 363.79 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]diazene is sourced from PubChem (CID 123811086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).