2-[(4-nitropyrazol-1-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine

C9H7N7O2S — CID 19585598

IUPAC2-[(4-nitropyrazol-1-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESO=[N+]([O-])c1cnn(CSc2nc3ncccn3n2)c1
InChIInChI=1S/C9H7N7O2S/c17-16(18)7-4-11-14(5-7)6-19-9-12-8-10-2-1-3-15(8)13-9/h1-5H,6H2
InChIKeyZYMWNMAYNOKXKF-UHFFFAOYSA-N
MW277.27 g/mol
LogP0.98
Rot. Bonds4

About 2-[(4-nitropyrazol-1-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine

2-[(4-nitropyrazol-1-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 19585598) has the molecular formula C9H7N7O2S and a molecular weight of 277.27 g/mol. Its IUPAC name is 2-[(4-nitropyrazol-1-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[(4-nitropyrazol-1-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID19585598
Molecular FormulaC9H7N7O2S
Molecular Weight277.27 g/mol
Exact Mass277.04
IUPAC Name2-[(4-nitropyrazol-1-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESO=[N+]([O-])c1cnn(CSc2nc3ncccn3n2)c1
InChIInChI=1S/C9H7N7O2S/c17-16(18)7-4-11-14(5-7)6-19-9-12-8-10-2-1-3-15(8)13-9/h1-5H,6H2
InChIKeyZYMWNMAYNOKXKF-UHFFFAOYSA-N
XLogP0.98
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-nitropyrazol-1-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[(4-nitropyrazol-1-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 19585598) is 2-[(4-nitropyrazol-1-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[(4-nitropyrazol-1-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[(4-nitropyrazol-1-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine is O=[N+]([O-])c1cnn(CSc2nc3ncccn3n2)c1.
What is the InChIKey of 2-[(4-nitropyrazol-1-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is ZYMWNMAYNOKXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N7O2S/c17-16(18)7-4-11-14(5-7)6-19-9-12-8-10-2-1-3-15(8)13-9/h1-5H,6H2.
What are the key properties of 2-[(4-nitropyrazol-1-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[(4-nitropyrazol-1-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 277.27 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitropyrazol-1-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 19585598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).