2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitropyridine

C8H7N5O2S — CID 15141760

IUPAC2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitropyridine
SMILESCn1cnc(Sc2ncccc2[N+](=O)[O-])n1
InChIInChI=1S/C8H7N5O2S/c1-12-5-10-8(11-12)16-7-6(13(14)15)3-2-4-9-7/h2-5H,1H3
InChIKeyRAXUTHUAZRUGQM-UHFFFAOYSA-N
MW237.24 g/mol
LogP1.27
Rot. Bonds3

About 2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitropyridine

2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitropyridine (PubChem CID 15141760) has the molecular formula C8H7N5O2S and a molecular weight of 237.24 g/mol. Its IUPAC name is 2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitropyridine.

Molecular Properties

Compound Name2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitropyridine
PubChem CID15141760
Molecular FormulaC8H7N5O2S
Molecular Weight237.24 g/mol
Exact Mass237.03
IUPAC Name2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitropyridine
SMILESCn1cnc(Sc2ncccc2[N+](=O)[O-])n1
InChIInChI=1S/C8H7N5O2S/c1-12-5-10-8(11-12)16-7-6(13(14)15)3-2-4-9-7/h2-5H,1H3
InChIKeyRAXUTHUAZRUGQM-UHFFFAOYSA-N
XLogP1.27
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.24
LogP ≤ 51.27
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

3-nitro-2-[(3-nitro-2-pyridinyl)trisulfanyl]pyridine
CID 18670954
2-(4-methoxyphenyl)sulfanyl-3-nitropyridine
CID 10563412
2-methylsulfanyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazole
CID 17399569
2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine
CID 15141761
N,N-diethyl-3-[(3-nitro-2-pyridinyl)sulfanyl]aniline
CID 131710724
N,N-dimethyl-2-[3-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]acetamide
CID 47079896
5-[(3-nitro-2-pyridinyl)sulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 2765811
3-chloro-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-oxadiazole
CID 14182087
[amino-[(3-nitro-2-pyridinyl)sulfanyl]methylidene]azanium chloride
CID 134101557
2-(2-methoxyethylsulfanyl)-3-nitropyridine
CID 133275081
3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-indole
CID 12542674
2-(3-chloro-4-fluorophenyl)sulfanyl-3-nitropyridine
CID 9337532

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitropyridine?
The IUPAC name of 2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitropyridine (CID 15141760) is 2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitropyridine.
What is the SMILES notation for 2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitropyridine?
The canonical SMILES for 2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitropyridine is Cn1cnc(Sc2ncccc2[N+](=O)[O-])n1.
What is the InChIKey of 2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitropyridine?
The InChIKey is RAXUTHUAZRUGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O2S/c1-12-5-10-8(11-12)16-7-6(13(14)15)3-2-4-9-7/h2-5H,1H3.
What are the key properties of 2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitropyridine?
2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitropyridine has a molecular weight of 237.24 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitropyridine is sourced from PubChem (CID 15141760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).