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

C8H10N8O2S — CID 80929075

IUPAC[6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-yl]hydrazine
SMILESCc1nnc(Sc2ncnc(NN)c2[N+](=O)[O-])n1C
InChIInChI=1S/C8H10N8O2S/c1-4-13-14-8(15(4)2)19-7-5(16(17)18)6(12-9)10-3-11-7/h3H,9H2,1-2H3,(H,10,11,12)
InChIKeyRFHKGMSQGNRQPC-UHFFFAOYSA-N
MW282.29 g/mol
LogP0.26
Rot. Bonds4

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

[6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-yl]hydrazine (PubChem CID 80929075) has the molecular formula C8H10N8O2S and a molecular weight of 282.29 g/mol. Its IUPAC name is [6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-yl]hydrazine.

Molecular Properties

Compound Name[6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-yl]hydrazine
PubChem CID80929075
Molecular FormulaC8H10N8O2S
Molecular Weight282.29 g/mol
Exact Mass282.06
IUPAC Name[6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-yl]hydrazine
SMILESCc1nnc(Sc2ncnc(NN)c2[N+](=O)[O-])n1C
InChIInChI=1S/C8H10N8O2S/c1-4-13-14-8(15(4)2)19-7-5(16(17)18)6(12-9)10-3-11-7/h3H,9H2,1-2H3,(H,10,11,12)
InChIKeyRFHKGMSQGNRQPC-UHFFFAOYSA-N
XLogP0.26
TPSA137.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 80930259
[6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-nitropyrimidin-4-yl]hydrazine
CID 106928878
(5-nitro-6-pyridin-4-ylsulfanylpyrimidin-4-yl)hydrazine
CID 80926659
5-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 80931340
6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridin-2-amine
CID 80889283
2-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-N-propylacetamide
CID 114235264
3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanylbutan-1-ol
CID 80927305
6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine
CID 104604941
[6-(2-methyloxolan-3-yl)sulfanyl-5-nitropyrimidin-4-yl]hydrazine
CID 107766184
4-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-methylpyrimidine
CID 63732291
6-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine
CID 38741243
6-hydrazinyl-N-(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 80932931

Frequently Asked Questions

What is the IUPAC name of [6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-yl]hydrazine?
The IUPAC name of [6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-yl]hydrazine (CID 80929075) is [6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-yl]hydrazine.
What is the SMILES notation for [6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-yl]hydrazine?
The canonical SMILES for [6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-yl]hydrazine is Cc1nnc(Sc2ncnc(NN)c2[N+](=O)[O-])n1C.
What is the InChIKey of [6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-yl]hydrazine?
The InChIKey is RFHKGMSQGNRQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N8O2S/c1-4-13-14-8(15(4)2)19-7-5(16(17)18)6(12-9)10-3-11-7/h3H,9H2,1-2H3,(H,10,11,12).
What are the key properties of [6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-yl]hydrazine?
[6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-yl]hydrazine has a molecular weight of 282.29 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-yl]hydrazine is sourced from PubChem (CID 80929075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).