2-(methoxymethyl)-5-[(4-nitrotriazol-2-yl)methyl]-1,3-thiazole

C8H9N5O3S — CID 67958097

IUPAC2-(methoxymethyl)-5-[(4-nitrotriazol-2-yl)methyl]-1,3-thiazole
SMILESCOCc1ncc(Cn2ncc([N+](=O)[O-])n2)s1
InChIInChI=1S/C8H9N5O3S/c1-16-5-8-9-2-6(17-8)4-12-10-3-7(11-12)13(14)15/h2-3H,4-5H2,1H3
InChIKeyZQJNHKCAPDQLIH-UHFFFAOYSA-N
MW255.26 g/mol
LogP0.84
Rot. Bonds5

About 2-(methoxymethyl)-5-[(4-nitrotriazol-2-yl)methyl]-1,3-thiazole

2-(methoxymethyl)-5-[(4-nitrotriazol-2-yl)methyl]-1,3-thiazole (PubChem CID 67958097) has the molecular formula C8H9N5O3S and a molecular weight of 255.26 g/mol. Its IUPAC name is 2-(methoxymethyl)-5-[(4-nitrotriazol-2-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(methoxymethyl)-5-[(4-nitrotriazol-2-yl)methyl]-1,3-thiazole
PubChem CID67958097
Molecular FormulaC8H9N5O3S
Molecular Weight255.26 g/mol
Exact Mass255.04
IUPAC Name2-(methoxymethyl)-5-[(4-nitrotriazol-2-yl)methyl]-1,3-thiazole
SMILESCOCc1ncc(Cn2ncc([N+](=O)[O-])n2)s1
InChIInChI=1S/C8H9N5O3S/c1-16-5-8-9-2-6(17-8)4-12-10-3-7(11-12)13(14)15/h2-3H,4-5H2,1H3
InChIKeyZQJNHKCAPDQLIH-UHFFFAOYSA-N
XLogP0.84
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 50.84
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-5-[(4-nitrotriazol-2-yl)methyl]-1,3-thiazole?
The IUPAC name of 2-(methoxymethyl)-5-[(4-nitrotriazol-2-yl)methyl]-1,3-thiazole (CID 67958097) is 2-(methoxymethyl)-5-[(4-nitrotriazol-2-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-(methoxymethyl)-5-[(4-nitrotriazol-2-yl)methyl]-1,3-thiazole?
The canonical SMILES for 2-(methoxymethyl)-5-[(4-nitrotriazol-2-yl)methyl]-1,3-thiazole is COCc1ncc(Cn2ncc([N+](=O)[O-])n2)s1.
What is the InChIKey of 2-(methoxymethyl)-5-[(4-nitrotriazol-2-yl)methyl]-1,3-thiazole?
The InChIKey is ZQJNHKCAPDQLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O3S/c1-16-5-8-9-2-6(17-8)4-12-10-3-7(11-12)13(14)15/h2-3H,4-5H2,1H3.
What are the key properties of 2-(methoxymethyl)-5-[(4-nitrotriazol-2-yl)methyl]-1,3-thiazole?
2-(methoxymethyl)-5-[(4-nitrotriazol-2-yl)methyl]-1,3-thiazole has a molecular weight of 255.26 g/mol, XLogP of 0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-5-[(4-nitrotriazol-2-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 67958097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).