6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridin-2-amine

C9H10N6O2S — CID 80889283

IUPAC6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridin-2-amine
SMILESCc1nnc(Sc2nc(N)ccc2[N+](=O)[O-])n1C
InChIInChI=1S/C9H10N6O2S/c1-5-12-13-9(14(5)2)18-8-6(15(16)17)3-4-7(10)11-8/h3-4H,1-2H3,(H2,10,11)
InChIKeyYFHXFKCXVIRPHX-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.16
Rot. Bonds3

About 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridin-2-amine

6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridin-2-amine (PubChem CID 80889283) has the molecular formula C9H10N6O2S and a molecular weight of 266.29 g/mol. Its IUPAC name is 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound Name6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridin-2-amine
PubChem CID80889283
Molecular FormulaC9H10N6O2S
Molecular Weight266.29 g/mol
Exact Mass266.06
IUPAC Name6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridin-2-amine
SMILESCc1nnc(Sc2nc(N)ccc2[N+](=O)[O-])n1C
InChIInChI=1S/C9H10N6O2S/c1-5-12-13-9(14(5)2)18-8-6(15(16)17)3-4-7(10)11-8/h3-4H,1-2H3,(H2,10,11)
InChIKeyYFHXFKCXVIRPHX-UHFFFAOYSA-N
XLogP1.16
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.16
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'}

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Related Compounds

2-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]pyrimidine-4,6-diamine
CID 80885230
6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136890369
6-tert-butylsulfanyl-5-nitropyridin-2-amine
CID 80888606
[6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-yl]hydrazine
CID 80929075
5-amino-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide
CID 114409687
1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethanol
CID 63835088
6-(2,5-difluorophenyl)sulfanyl-5-nitropyridin-2-amine
CID 80884801
3-[(6-hydrazinyl-3-nitro-2-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 80929026
5-nitro-6-pentylsulfanylpyridin-2-amine
CID 107765410
6-chloro-5-nitropyridin-2-amine
CID 3069277
5-nitro-6-quinazolin-4-ylsulfanylpyridin-2-amine
CID 80873514
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid
CID 115542662

Frequently Asked Questions

What is the IUPAC name of 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridin-2-amine?
The IUPAC name of 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridin-2-amine (CID 80889283) is 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridin-2-amine.
What is the SMILES notation for 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridin-2-amine?
The canonical SMILES for 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridin-2-amine is Cc1nnc(Sc2nc(N)ccc2[N+](=O)[O-])n1C.
What is the InChIKey of 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridin-2-amine?
The InChIKey is YFHXFKCXVIRPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O2S/c1-5-12-13-9(14(5)2)18-8-6(15(16)17)3-4-7(10)11-8/h3-4H,1-2H3,(H2,10,11).
What are the key properties of 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridin-2-amine?
6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridin-2-amine has a molecular weight of 266.29 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 80889283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).