3-ethylsulfanyl-4-methyl-5-(1-methyl-5-nitroimidazol-2-yl)-1,2,4-triazole

C9H12N6O2S — CID 11807684

IUPAC3-ethylsulfanyl-4-methyl-5-(1-methyl-5-nitroimidazol-2-yl)-1,2,4-triazole
SMILESCCSc1nnc(-c2ncc([N+](=O)[O-])n2C)n1C
InChIInChI=1S/C9H12N6O2S/c1-4-18-9-12-11-8(14(9)3)7-10-5-6(13(7)2)15(16)17/h5H,4H2,1-3H3
InChIKeyMEPQQKCQUBIRDO-UHFFFAOYSA-N
MW268.30 g/mol
LogP1.24
Rot. Bonds4

About 3-ethylsulfanyl-4-methyl-5-(1-methyl-5-nitroimidazol-2-yl)-1,2,4-triazole

3-ethylsulfanyl-4-methyl-5-(1-methyl-5-nitroimidazol-2-yl)-1,2,4-triazole (PubChem CID 11807684) has the molecular formula C9H12N6O2S and a molecular weight of 268.30 g/mol. Its IUPAC name is 3-ethylsulfanyl-4-methyl-5-(1-methyl-5-nitroimidazol-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-ethylsulfanyl-4-methyl-5-(1-methyl-5-nitroimidazol-2-yl)-1,2,4-triazole
PubChem CID11807684
Molecular FormulaC9H12N6O2S
Molecular Weight268.30 g/mol
Exact Mass268.07
IUPAC Name3-ethylsulfanyl-4-methyl-5-(1-methyl-5-nitroimidazol-2-yl)-1,2,4-triazole
SMILESCCSc1nnc(-c2ncc([N+](=O)[O-])n2C)n1C
InChIInChI=1S/C9H12N6O2S/c1-4-18-9-12-11-8(14(9)3)7-10-5-6(13(7)2)15(16)17/h5H,4H2,1-3H3
InChIKeyMEPQQKCQUBIRDO-UHFFFAOYSA-N
XLogP1.24
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 51.24
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-ethylsulfanyl-4-methyl-5-(1-methyl-5-nitroimidazol-2-yl)-1,2,4-triazole?
The IUPAC name of 3-ethylsulfanyl-4-methyl-5-(1-methyl-5-nitroimidazol-2-yl)-1,2,4-triazole (CID 11807684) is 3-ethylsulfanyl-4-methyl-5-(1-methyl-5-nitroimidazol-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-ethylsulfanyl-4-methyl-5-(1-methyl-5-nitroimidazol-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-ethylsulfanyl-4-methyl-5-(1-methyl-5-nitroimidazol-2-yl)-1,2,4-triazole is CCSc1nnc(-c2ncc([N+](=O)[O-])n2C)n1C.
What is the InChIKey of 3-ethylsulfanyl-4-methyl-5-(1-methyl-5-nitroimidazol-2-yl)-1,2,4-triazole?
The InChIKey is MEPQQKCQUBIRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O2S/c1-4-18-9-12-11-8(14(9)3)7-10-5-6(13(7)2)15(16)17/h5H,4H2,1-3H3.
What are the key properties of 3-ethylsulfanyl-4-methyl-5-(1-methyl-5-nitroimidazol-2-yl)-1,2,4-triazole?
3-ethylsulfanyl-4-methyl-5-(1-methyl-5-nitroimidazol-2-yl)-1,2,4-triazole has a molecular weight of 268.30 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-4-methyl-5-(1-methyl-5-nitroimidazol-2-yl)-1,2,4-triazole is sourced from PubChem (CID 11807684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).