2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine

C8H10N8O2S — CID 133369418

IUPAC2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine
SMILESCCc1nnc(Sc2ncc([N+](=O)[O-])c(N)n2)n1N
InChIInChI=1S/C8H10N8O2S/c1-2-5-13-14-8(15(5)10)19-7-11-3-4(16(17)18)6(9)12-7/h3H,2,10H2,1H3,(H2,9,11,12)
InChIKeyYIPDWLHTBQUWFQ-UHFFFAOYSA-N
MW282.29 g/mol
LogP-0.01
Rot. Bonds4

About 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine

2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine (PubChem CID 133369418) has the molecular formula C8H10N8O2S and a molecular weight of 282.29 g/mol. Its IUPAC name is 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine
PubChem CID133369418
Molecular FormulaC8H10N8O2S
Molecular Weight282.29 g/mol
Exact Mass282.06
IUPAC Name2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine
SMILESCCc1nnc(Sc2ncc([N+](=O)[O-])c(N)n2)n1N
InChIInChI=1S/C8H10N8O2S/c1-2-5-13-14-8(15(5)10)19-7-11-3-4(16(17)18)6(9)12-7/h3H,2,10H2,1H3,(H2,9,11,12)
InChIKeyYIPDWLHTBQUWFQ-UHFFFAOYSA-N
XLogP-0.01
TPSA151.67 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 ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine?
The IUPAC name of 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine (CID 133369418) is 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine is CCc1nnc(Sc2ncc([N+](=O)[O-])c(N)n2)n1N.
What is the InChIKey of 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine?
The InChIKey is YIPDWLHTBQUWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N8O2S/c1-2-5-13-14-8(15(5)10)19-7-11-3-4(16(17)18)6(9)12-7/h3H,2,10H2,1H3,(H2,9,11,12).
What are the key properties of 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine?
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine has a molecular weight of 282.29 g/mol, XLogP of -0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 133369418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).