5-nitro-6-(1-phenyltetrazol-5-yl)sulfanylpyrimidin-4-amine

C11H8N8O2S — CID 4276124

IUPAC5-nitro-6-(1-phenyltetrazol-5-yl)sulfanylpyrimidin-4-amine
SMILESNc1ncnc(Sc2nnnn2-c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H8N8O2S/c12-9-8(19(20)21)10(14-6-13-9)22-11-15-16-17-18(11)7-4-2-1-3-5-7/h1-6H,(H2,12,13,14)
InChIKeyCLFZSLUDERSTJW-UHFFFAOYSA-N
MW316.31 g/mol
LogP1.09
Rot. Bonds4

About 5-nitro-6-(1-phenyltetrazol-5-yl)sulfanylpyrimidin-4-amine

5-nitro-6-(1-phenyltetrazol-5-yl)sulfanylpyrimidin-4-amine (PubChem CID 4276124) has the molecular formula C11H8N8O2S and a molecular weight of 316.31 g/mol. Its IUPAC name is 5-nitro-6-(1-phenyltetrazol-5-yl)sulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name5-nitro-6-(1-phenyltetrazol-5-yl)sulfanylpyrimidin-4-amine
PubChem CID4276124
Molecular FormulaC11H8N8O2S
Molecular Weight316.31 g/mol
Exact Mass316.05
IUPAC Name5-nitro-6-(1-phenyltetrazol-5-yl)sulfanylpyrimidin-4-amine
SMILESNc1ncnc(Sc2nnnn2-c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H8N8O2S/c12-9-8(19(20)21)10(14-6-13-9)22-11-15-16-17-18(11)7-4-2-1-3-5-7/h1-6H,(H2,12,13,14)
InChIKeyCLFZSLUDERSTJW-UHFFFAOYSA-N
XLogP1.09
TPSA138.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.09
H-Bond Donors ≤ 51
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 5-nitro-6-(1-phenyltetrazol-5-yl)sulfanylpyrimidin-4-amine?
The IUPAC name of 5-nitro-6-(1-phenyltetrazol-5-yl)sulfanylpyrimidin-4-amine (CID 4276124) is 5-nitro-6-(1-phenyltetrazol-5-yl)sulfanylpyrimidin-4-amine.
What is the SMILES notation for 5-nitro-6-(1-phenyltetrazol-5-yl)sulfanylpyrimidin-4-amine?
The canonical SMILES for 5-nitro-6-(1-phenyltetrazol-5-yl)sulfanylpyrimidin-4-amine is Nc1ncnc(Sc2nnnn2-c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-6-(1-phenyltetrazol-5-yl)sulfanylpyrimidin-4-amine?
The InChIKey is CLFZSLUDERSTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N8O2S/c12-9-8(19(20)21)10(14-6-13-9)22-11-15-16-17-18(11)7-4-2-1-3-5-7/h1-6H,(H2,12,13,14).
What are the key properties of 5-nitro-6-(1-phenyltetrazol-5-yl)sulfanylpyrimidin-4-amine?
5-nitro-6-(1-phenyltetrazol-5-yl)sulfanylpyrimidin-4-amine has a molecular weight of 316.31 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-(1-phenyltetrazol-5-yl)sulfanylpyrimidin-4-amine is sourced from PubChem (CID 4276124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).