5-methyl-1-methylsulfanyl-4-(5-nitrofuran-2-yl)triazole

C8H8N4O3S — CID 20980282

IUPAC5-methyl-1-methylsulfanyl-4-(5-nitrofuran-2-yl)triazole
SMILESCSn1nnc(-c2ccc([N+](=O)[O-])o2)c1C
InChIInChI=1S/C8H8N4O3S/c1-5-8(9-10-11(5)16-2)6-3-4-7(15-6)12(13)14/h3-4H,1-2H3
InChIKeyZDDCOHQHUURRRV-UHFFFAOYSA-N
MW240.24 g/mol
LogP1.88
Rot. Bonds3

About 5-methyl-1-methylsulfanyl-4-(5-nitrofuran-2-yl)triazole

5-methyl-1-methylsulfanyl-4-(5-nitrofuran-2-yl)triazole (PubChem CID 20980282) has the molecular formula C8H8N4O3S and a molecular weight of 240.24 g/mol. Its IUPAC name is 5-methyl-1-methylsulfanyl-4-(5-nitrofuran-2-yl)triazole.

Molecular Properties

Compound Name5-methyl-1-methylsulfanyl-4-(5-nitrofuran-2-yl)triazole
PubChem CID20980282
Molecular FormulaC8H8N4O3S
Molecular Weight240.24 g/mol
Exact Mass240.03
IUPAC Name5-methyl-1-methylsulfanyl-4-(5-nitrofuran-2-yl)triazole
SMILESCSn1nnc(-c2ccc([N+](=O)[O-])o2)c1C
InChIInChI=1S/C8H8N4O3S/c1-5-8(9-10-11(5)16-2)6-3-4-7(15-6)12(13)14/h3-4H,1-2H3
InChIKeyZDDCOHQHUURRRV-UHFFFAOYSA-N
XLogP1.88
TPSA86.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

2-chloro-N-[5-methyl-4-(5-nitrofuran-2-yl)triazol-1-yl]acetamide
CID 20977262
1-methyl-5-nitro-2-(5-nitrofuran-2-yl)imidazole
CID 14469464
4-methyl-6-(5-nitrofuran-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 134123340
4-methyl-2-(5-nitrofuran-2-yl)-1,3-thiazole
CID 23996777
6-bromo-7-methyl-2-(5-nitrofuran-2-yl)imidazo[1,2-a]pyridin-3-amine
CID 79736809
2-(3-chloropropyl)-5-(5-nitrofuran-2-yl)-1,3,4-oxadiazole
CID 43513395
2-methylsulfanyl-5-(5-nitrofuran-2-yl)-1,3-thiazol-4-amine
CID 13327587
5-iodo-4-(5-nitrofuran-2-yl)-1,3-thiazol-2-amine
CID 12007693
2-(5-nitrofuran-2-yl)-5-pyridin-4-yl-1,3,4-oxadiazole
CID 71389044
N-tert-butyl-2-methyl-6-(5-nitrofuran-2-yl)imidazo[2,1-b][1,3]thiazol-5-amine
CID 170913490
5-methyl-2-(5-nitrofuran-2-yl)-1,3-oxazole-4-carboxylic acid
CID 62235043
N-butyl-3-(5-nitrofuran-2-yl)-1-phenylpyrazole-4-carboxamide
CID 54484761

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-methylsulfanyl-4-(5-nitrofuran-2-yl)triazole?
The IUPAC name of 5-methyl-1-methylsulfanyl-4-(5-nitrofuran-2-yl)triazole (CID 20980282) is 5-methyl-1-methylsulfanyl-4-(5-nitrofuran-2-yl)triazole.
What is the SMILES notation for 5-methyl-1-methylsulfanyl-4-(5-nitrofuran-2-yl)triazole?
The canonical SMILES for 5-methyl-1-methylsulfanyl-4-(5-nitrofuran-2-yl)triazole is CSn1nnc(-c2ccc([N+](=O)[O-])o2)c1C.
What is the InChIKey of 5-methyl-1-methylsulfanyl-4-(5-nitrofuran-2-yl)triazole?
The InChIKey is ZDDCOHQHUURRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O3S/c1-5-8(9-10-11(5)16-2)6-3-4-7(15-6)12(13)14/h3-4H,1-2H3.
What are the key properties of 5-methyl-1-methylsulfanyl-4-(5-nitrofuran-2-yl)triazole?
5-methyl-1-methylsulfanyl-4-(5-nitrofuran-2-yl)triazole has a molecular weight of 240.24 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-methylsulfanyl-4-(5-nitrofuran-2-yl)triazole is sourced from PubChem (CID 20980282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).