(4,5-dimethyl-1,2,4-triazol-3-yl)-(1-methyl-5-nitroimidazol-2-yl)methanethiol

C9H12N6O2S — CID 88840235

IUPAC(4,5-dimethyl-1,2,4-triazol-3-yl)-(1-methyl-5-nitroimidazol-2-yl)methanethiol
SMILESCc1nnc(C(S)c2ncc([N+](=O)[O-])n2C)n1C
InChIInChI=1S/C9H12N6O2S/c1-5-11-12-9(13(5)2)7(18)8-10-4-6(14(8)3)15(16)17/h4,7,18H,1-3H3
InChIKeyLYRFKIMWCOUFFY-UHFFFAOYSA-N
MW268.30 g/mol
LogP0.78
Rot. Bonds3

About (4,5-dimethyl-1,2,4-triazol-3-yl)-(1-methyl-5-nitroimidazol-2-yl)methanethiol

(4,5-dimethyl-1,2,4-triazol-3-yl)-(1-methyl-5-nitroimidazol-2-yl)methanethiol (PubChem CID 88840235) has the molecular formula C9H12N6O2S and a molecular weight of 268.30 g/mol. Its IUPAC name is (4,5-dimethyl-1,2,4-triazol-3-yl)-(1-methyl-5-nitroimidazol-2-yl)methanethiol.

Molecular Properties

Compound Name(4,5-dimethyl-1,2,4-triazol-3-yl)-(1-methyl-5-nitroimidazol-2-yl)methanethiol
PubChem CID88840235
Molecular FormulaC9H12N6O2S
Molecular Weight268.30 g/mol
Exact Mass268.07
IUPAC Name(4,5-dimethyl-1,2,4-triazol-3-yl)-(1-methyl-5-nitroimidazol-2-yl)methanethiol
SMILESCc1nnc(C(S)c2ncc([N+](=O)[O-])n2C)n1C
InChIInChI=1S/C9H12N6O2S/c1-5-11-12-9(13(5)2)7(18)8-10-4-6(14(8)3)15(16)17/h4,7,18H,1-3H3
InChIKeyLYRFKIMWCOUFFY-UHFFFAOYSA-N
XLogP0.78
TPSA91.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 50.78
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1-methyl-5-nitroimidazol-2-yl)-(1,3,4-oxadiazol-2-yl)methanethiol
CID 57140413
(4,5-dimethyl-1,2,4-triazol-3-yl)-pyridin-2-ylmethanethiol
CID 21157134
1-(deuteriomethyl)-2-methyl-5-nitroimidazole
CID 169225400
1-chloro-2-methyl-5-nitroimidazole
CID 174540208
2-methyl-5-nitro-1-(trifluoromethyl)imidazole
CID 141070667
1-methyl-5-nitro-2-(5-nitrofuran-2-yl)imidazole
CID 14469464
2-(iodomethyl)-1-methyl-5-nitroimidazole
CID 54503644
ethane;2-methyl-5-nitro-1-propan-2-ylimidazole
CID 143610883
1-methyl-5-nitroimidazole-2-carbonyl bromide
CID 54569789
5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine
CID 29698
2-(1-methyl-5-nitroimidazol-2-yl)-1-(1,3,4-oxadiazol-2-yl)ethanethiol
CID 57235325
(1S)-1-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 97049554

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethyl-1,2,4-triazol-3-yl)-(1-methyl-5-nitroimidazol-2-yl)methanethiol?
The IUPAC name of (4,5-dimethyl-1,2,4-triazol-3-yl)-(1-methyl-5-nitroimidazol-2-yl)methanethiol (CID 88840235) is (4,5-dimethyl-1,2,4-triazol-3-yl)-(1-methyl-5-nitroimidazol-2-yl)methanethiol.
What is the SMILES notation for (4,5-dimethyl-1,2,4-triazol-3-yl)-(1-methyl-5-nitroimidazol-2-yl)methanethiol?
The canonical SMILES for (4,5-dimethyl-1,2,4-triazol-3-yl)-(1-methyl-5-nitroimidazol-2-yl)methanethiol is Cc1nnc(C(S)c2ncc([N+](=O)[O-])n2C)n1C.
What is the InChIKey of (4,5-dimethyl-1,2,4-triazol-3-yl)-(1-methyl-5-nitroimidazol-2-yl)methanethiol?
The InChIKey is LYRFKIMWCOUFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O2S/c1-5-11-12-9(13(5)2)7(18)8-10-4-6(14(8)3)15(16)17/h4,7,18H,1-3H3.
What are the key properties of (4,5-dimethyl-1,2,4-triazol-3-yl)-(1-methyl-5-nitroimidazol-2-yl)methanethiol?
(4,5-dimethyl-1,2,4-triazol-3-yl)-(1-methyl-5-nitroimidazol-2-yl)methanethiol has a molecular weight of 268.30 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethyl-1,2,4-triazol-3-yl)-(1-methyl-5-nitroimidazol-2-yl)methanethiol is sourced from PubChem (CID 88840235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).