3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,2,4-triazole

C15H15ClN6O2S — CID 2987174

IUPAC3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,2,4-triazole
SMILESCc1ncc([N+](=O)[O-])n1Cc1nnc(SCc2cccc(Cl)c2)n1C
InChIInChI=1S/C15H15ClN6O2S/c1-10-17-7-14(22(23)24)21(10)8-13-18-19-15(20(13)2)25-9-11-4-3-5-12(16)6-11/h3-7H,8-9H2,1-2H3
InChIKeyQRWFWVGCNZWIMD-UHFFFAOYSA-N
MW378.85 g/mol
LogP3.22
Rot. Bonds6

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

3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,2,4-triazole (PubChem CID 2987174) has the molecular formula C15H15ClN6O2S and a molecular weight of 378.85 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,2,4-triazole
PubChem CID2987174
Molecular FormulaC15H15ClN6O2S
Molecular Weight378.85 g/mol
Exact Mass378.07
IUPAC Name3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,2,4-triazole
SMILESCc1ncc([N+](=O)[O-])n1Cc1nnc(SCc2cccc(Cl)c2)n1C
InChIInChI=1S/C15H15ClN6O2S/c1-10-17-7-14(22(23)24)21(10)8-13-18-19-15(20(13)2)25-9-11-4-3-5-12(16)6-11/h3-7H,8-9H2,1-2H3
InChIKeyQRWFWVGCNZWIMD-UHFFFAOYSA-N
XLogP3.22
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.85
LogP ≤ 53.22
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,2,4-triazole?
The IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,2,4-triazole (CID 2987174) is 3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,2,4-triazole.
What is the SMILES notation for 3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,2,4-triazole?
The canonical SMILES for 3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,2,4-triazole is Cc1ncc([N+](=O)[O-])n1Cc1nnc(SCc2cccc(Cl)c2)n1C.
What is the InChIKey of 3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,2,4-triazole?
The InChIKey is QRWFWVGCNZWIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN6O2S/c1-10-17-7-14(22(23)24)21(10)8-13-18-19-15(20(13)2)25-9-11-4-3-5-12(16)6-11/h3-7H,8-9H2,1-2H3.
What are the key properties of 3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,2,4-triazole?
3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,2,4-triazole has a molecular weight of 378.85 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,2,4-triazole is sourced from PubChem (CID 2987174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).